6-amino-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 613742
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: N(C(=O)c1cnc(cc1)N)C(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C19H18N4O2/c1-25-16-5-2-13(3-6-16)18(14-8-10-21-11-9-14)23-19(24)15-4-7-17(20)22-12-15/h2-12,18H,1H3,(H2,20,22)(H,23,24)
• InChIKey: HJAAVFBYYWQNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyridine-3-carboxamide
• 别名: 6-amino-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.687721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.435057
• LogD (pH = 7.4): 1.7242341
• Log P: 1.7287909
• 摩尔折射率: 96.0918 cm^3
• 极化性: 36.04213 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.76
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5