N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 4835
• 分子式: C24H20N4O2
• 平均质量: 396.4412
• 单一同位素质量: 396.1586259
• SMILES: c1cc(ccc1Oc1ccccc1)NC(=O)c1cccnc1NCc1ccncc1
• Canonical SMILES: O=C(c1cccnc1NCc1ccncc1)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)
• InChIKey: CPVRYQAOUPSUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide

登记号

• PubChem SID: 99443654; 160968267
• PubChem CID: 16040289

理论计算性质

JChem

• Acid pKa: 11.48982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.30055
• LogD (pH = 7.4): 4.5676327
• Log P: 4.5717816
• 摩尔折射率: 118.6384 cm^3
• 极化性: 44.04545 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.02
• LOG S: -5.04
• 溶解度: 3.64e-03 g/l

详细说明

DrugBank - DB07183

Drug information: experimental