2-amino-3-ethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 316366
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc3n(c1)cc(cc3)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H19N7O/c1-3-25-16-14(23-18(25)19)6-12(7-20-16)17(26)21-8-13-10-24-9-11(2)4-5-15(24)22-13/h4-7,9-10H,3,8H2,1-2H3,(H2,19,23)(H,21,26)
• InChIKey: IVMPMOKPNLQWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25144264
• LogD (pH = 7.4): 0.99736553
• Log P: 1.0250881
• 摩尔折射率: 99.5683 cm^3
• 极化性: 36.82355 Å^3
• 极化表面积: 103.13 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -4.67
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 4