(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C19H29N5O3
PTK: 375.4653
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H29N5O3
Phân tử khối
375.4653
Monoisotopic mass
375.227039819
InChI
InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
InChI Key
InChIKey=JJWPLCQODKLEHY-JEOXALJRSA-N
IUPAC Name
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
Traditional IUPAC Name
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
SMILES
[H][C@]1(CN(C)C2=CC(OC)=C(OC)C(OC)=C2)CCC2=C(C1)C(N)=N[C@]([H])(N)N2
Độ hòa tan
2.37e-01 g/l
logP
1
logS
-3.2
pKa (Strongest Basic)
7.43
PSA
107.36 Å2
Refractivity
106.33 m3·mol-1
Polarizability
41.65 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
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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