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

• ChemBase编号: 769909
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: C(=O)(c1cnc(nc1)c1ncccc1)N(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1ccccn1)Cc1ccccc1F
• InChI: InChI=1S/C19H17FN4O/c1-2-24(13-14-7-3-4-8-16(14)20)19(25)15-11-22-18(23-12-15)17-9-5-6-10-21-17/h3-12H,2,13H2,1H3
• InChIKey: PUEISWLFXITFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0228128
• LogD (pH = 7.4): 3.02285
• Log P: 3.0228505
• 摩尔折射率: 104.0539 cm^3
• 极化性: 35.533115 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.2
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5