N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 861599
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-3-4-12-26(15-17-6-5-11-23-13-17)22(28)19-14-24-20(25-21(19)27)18-9-7-16(2)8-10-18/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,24,25,27)
• InChIKey: VMVJHPJLMXOWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8261056
• LogD (pH = 7.4): 4.8977437
• Log P: 4.8989463
• 摩尔折射率: 120.6701 cm^3
• 极化性: 41.923286 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.783475

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.1
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7