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

• ChemBase编号: 645226
• 分子式: C16H16N10O
• 平均质量: 364.36464
• 单一同位素质量: 364.15085518
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(n[nH]1)c1nccnc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H16N10O/c1-2-26-14-10(22-16(26)17)5-9(6-20-14)15(27)21-8-12-23-13(25-24-12)11-7-18-3-4-19-11/h3-7H,2,8H2,1H3,(H2,17,22)(H,21,27)(H,23,24,25)
• InChIKey: JJPYCVPVYLGPHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246647
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.27947292
• LogD (pH = 7.4): -0.29947507
• Log P: -0.24293233
• 摩尔折射率: 108.0847 cm^3
• 极化性: 36.570248 Å^3
• 极化表面积: 153.18 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: 7
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.11
• 极化表面积: 153.18 Å^2
• 可自由旋转的化学键: 5