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

• ChemBase编号: 602945
• 分子式: C18H15N3O
• 平均质量: 289.3312
• 单一同位素质量: 289.12151212
• SMILES: C(=O)(Nc1c(cc(cc1)c1ccncc1)C)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1C)c1ccncc1
• InChI: InChI=1S/C18H15N3O/c1-13-11-15(14-6-9-19-10-7-14)4-5-17(13)21-18(22)16-3-2-8-20-12-16/h2-12H,1H3,(H,21,22)
• InChIKey: CLTJXFSXFACNND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.122772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.656918
• LogD (pH = 7.4): 2.7884073
• Log P: 2.7904325
• 摩尔折射率: 87.4551 cm^3
• 极化性: 33.891808 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.19
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3