N-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 571994
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCCC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c1-2-3-11-26(14-16-7-4-5-9-18(16)22)21(28)17-13-24-19(25-20(17)27)15-8-6-10-23-12-15/h4-10,12-13H,2-3,11,14H2,1H3,(H,24,25,27)
• InChIKey: FXLAVNJUMPALSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-butyl-N-(2-fluorobenzyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.738713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.538134
• LogD (pH = 7.4): 4.5458136
• Log P: 4.54611
• 摩尔折射率: 115.8453 cm^3
• 极化性: 39.827484 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7