Tìm theo
19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,
Thuốc Gốc
Small Molecule
CTHH: C19H21N7O
PTK: 363.4163
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H21N7O
Phân tử khối
363.4163
Monoisotopic mass
363.180758329
InChI
InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)
InChI Key
InChIKey=HIJNSOUPEZHEMC-UHFFFAOYSA-N
IUPAC Name
18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-9-one
Traditional IUPAC Name
18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-9-one
SMILES
O=C1CCCCC2=C3N=C(NC4=CC(N1)=CC=C4)N=C(NC1CC1)N3N=C2
Độ hòa tan
2.08e-02 g/l
logP
3.14
logS
-4.2
pKa (strongest acidic)
11.67
pKa (Strongest Basic)
3.4
PSA
96.24 Å2
Refractivity
115.59 m3·mol-1
Polarizability
38.73 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08338
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=24756824
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444809
ChemSpider
http://www.chemspider.com/Chemical-Structure.23323125.html
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