N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase编号: 666592
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1c(nccc1)N(CC)CC)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCc2n(C1)c(=O)n(n2)C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-23(5-2)16-13(7-6-10-19-16)11-20-17(25)14-8-9-15-21-22(3)18(26)24(15)12-14/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: LJHGERZHGWTCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.334251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.575512
• LogD (pH = 7.4): 1.2526498
• Log P: 1.2773688
• 摩尔折射率: 99.9551 cm^3
• 极化性: 37.362347 Å^3
• 极化表面积: 81.14 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: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.15
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6