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

• ChemBase编号: 792456
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O/c1-2-3-12-26(15-17-6-4-5-7-19(17)22)21(27)18-13-24-20(25-14-18)16-8-10-23-11-9-16/h4-11,13-14H,2-3,12,15H2,1H3
• InChIKey: ZBGGZRWCNAYWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5472426
• LogD (pH = 7.4): 3.549161
• Log P: 3.5491855
• 摩尔折射率: 113.5509 cm^3
• 极化性: 39.20461 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.56
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7