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

• ChemBase编号: 825266
• 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)c2cnc(cc2)C)cccn1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H20N4O2/c1-13-4-5-15(12-19-13)17(22)20-11-14-3-2-6-18-16(14)21-7-9-23-10-8-21/h2-6,12H,7-11H2,1H3,(H,20,22)
• InChIKey: FDMMYHXWUMCMOC-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-3-carboxamide
• IUPAC传统名: 6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-methyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.072676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2570762
• LogD (pH = 7.4): 0.9296951
• Log P: 0.95206153
• 摩尔折射率: 88.74 cm^3
• 极化性: 33.041172 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: 1.45
• LOG S: -3.84
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4