2-amino-3-ethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 862021
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n(cnn1)CCC)c2)N)CC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C15H20N8O/c1-3-5-22-9-19-21-12(22)8-18-14(24)10-6-11-13(17-7-10)23(4-2)15(16)20-11/h6-7,9H,3-5,8H2,1-2H3,(H2,16,20)(H,18,24)
• InChIKey: LBLFCMNNUAKYRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29462788
• LogD (pH = 7.4): -0.25932825
• Log P: -0.25885764
• 摩尔折射率: 91.8382 cm^3
• 极化性: 33.516434 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.09
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6