6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 864514
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(N2CCOCC2)c(CNC(=O)c2nc(ccc2)C)cccn1
• Canonical SMILES: Cc1cccc(n1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H20N4O2/c1-13-4-2-6-15(20-13)17(22)19-12-14-5-3-7-18-16(14)21-8-10-23-11-9-21/h2-7H,8-12H2,1H3,(H,19,22)
• InChIKey: GQOFYWUSAFKZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide
• 别名: 6-methyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.607431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.672204
• LogD (pH = 7.4): 1.3159279
• Log P: 1.3379118
• 摩尔折射率: 88.368 cm^3
• 极化性: 33.04623 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4