6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE
Thuốc Gốc
Small Molecule
CTHH: C22H25N5O
PTK: 375.4668
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
375.4668
Monoisotopic mass
375.205910447
InChI
InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
InChI Key
InChIKey=MLSVRCGEBXIIQO-UHFFFAOYSA-N
IUPAC Name
6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine
Traditional IUPAC Name
6-ethyl-5-[9-(3-methoxypropyl)carbazol-2-yl]pyrimidine-2,4-diamine
SMILES
CCC1=NC(N)=NC(N)=C1C1=CC2=C(C=C1)C1=CC=CC=C1N2CCCOC
Độ hòa tan
1.58e-02 g/l
logP
3.5
logS
-4.4
pKa (strongest acidic)
17.18
pKa (Strongest Basic)
7.76
PSA
91.98 Å2
Refractivity
114.96 m3·mol-1
Polarizability
43.18 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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