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

• ChemBase编号: 782844
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O/c1-2-4-21-20(14-25-16-26-21)22(28)27(15-18-5-3-11-24-13-18)12-10-17-6-8-19(23)9-7-17/h3,5-9,11,13-14,16H,2,4,10,12,15H2,1H3
• InChIKey: SQNOCJBOOWDSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-4-propyl-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): 3.21456
• LogD (pH = 7.4): 3.2858298
• Log P: 3.2868395
• 摩尔折射率: 107.4532 cm^3
• 极化性: 40.287045 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.79
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 8