N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 523714
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(F)cc1)c1cnc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cnc(nc1)C)Cc1cccnc1
• InChI: InChI=1S/C20H19FN4O/c1-15-23-12-18(13-24-15)20(26)25(14-17-3-2-9-22-11-17)10-8-16-4-6-19(21)7-5-16/h2-7,9,11-13H,8,10,14H2,1H3
• InChIKey: FHQUAGCYPVIJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3699083
• LogD (pH = 7.4): 2.4417372
• Log P: 2.442754
• 摩尔折射率: 98.2582 cm^3
• 极化性: 36.61178 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.53
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6