N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 402579
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1c(nccc1)N(C)C)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H17N7O/c1-21(2)13-10(5-4-6-16-13)8-18-15(23)11-7-12-14(17-9-11)22(3)20-19-12/h4-7,9H,8H2,1-3H3,(H,18,23)
• InChIKey: XUDOENBGSMMAEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.112461135
• LogD (pH = 7.4): 0.8298945
• Log P: 0.8583663
• 摩尔折射率: 98.2427 cm^3
• 极化性: 32.189926 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 0.47
• LOG S: -1.87
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4