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

• ChemBase编号: 329948
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1ncnn1C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C14H18N8O/c1-3-22-12-10(20-14(22)15)6-9(7-17-12)13(23)16-5-4-11-18-8-19-21(11)2/h6-8H,3-5H2,1-2H3,(H2,15,20)(H,16,23)
• InChIKey: DWYVVVRWFVNRNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367878
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34035355
• LogD (pH = 7.4): -0.30505973
• Log P: -0.3045892
• 摩尔折射率: 97.2748 cm^3
• 极化性: 31.676468 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: -2.88
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5