2-amino-3-ethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 448906
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc3c(c(n1)C)CCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N7O/c1-3-26-17-15(25-19(26)20)8-12(9-21-17)18(27)22-10-16-23-11(2)13-6-4-5-7-14(13)24-16/h8-9H,3-7,10H2,1-2H3,(H2,20,25)(H,22,27)
• InChIKey: SRIUFGAUJBWKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6554161
• LogD (pH = 7.4): 1.6908644
• Log P: 1.6913369
• 摩尔折射率: 102.9958 cm^3
• 极化性: 38.565662 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.8
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4