2-(methylamino)-N-[phenyl(pyridin-4-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 511411
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: C(=O)(NC(c1ccncc1)c1ccccc1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-20-18-16(8-5-11-22-18)19(24)23-17(14-6-3-2-4-7-14)15-9-12-21-13-10-15/h2-13,17H,1H3,(H,20,22)(H,23,24)
• InChIKey: FAKIRMYVELBVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[phenyl(pyridin-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[phenyl(pyridin-4-yl)methyl]pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-[phenyl(4-pyridinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.264761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.511973
• LogD (pH = 7.4): 2.8329346
• Log P: 2.8381662
• 摩尔折射率: 95.122 cm^3
• 极化性: 35.370216 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.95
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4