2-amino-3-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 517215
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n3c(nn1)CCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H20N8O/c1-2-23-14-11(20-16(23)17)7-10(8-18-14)15(25)19-9-13-22-21-12-5-3-4-6-24(12)13/h7-8H,2-6,9H2,1H3,(H2,17,20)(H,19,25)
• InChIKey: CPFVVOHVNUWZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.212353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37958592
• LogD (pH = 7.4): -0.34402555
• Log P: -0.34355164
• 摩尔折射率: 94.5026 cm^3
• 极化性: 34.556995 Å^3
• 极化表面积: 116.54 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: -0.79
• LOG S: -2.55
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4