2-(2-chloro-4-fluorophenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 658252
• 分子式: C20H18ClFN4O
• 平均质量: 384.8345232
• 单一同位素质量: 384.11531712
• SMILES: n1c(ncc(c1C)C(NC(=O)Cc1c(cc(cc1)F)Cl)C)c1ccncc1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H18ClFN4O/c1-12(25-19(27)9-15-3-4-16(22)10-18(15)21)17-11-24-20(26-13(17)2)14-5-7-23-8-6-14/h3-8,10-12H,9H2,1-2H3,(H,25,27)
• InChIKey: CTIAQEQBKWGNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.388506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.299538
• LogD (pH = 7.4): 3.30223
• Log P: 3.3022647
• 摩尔折射率: 112.6471 cm^3
• 极化性: 39.386173 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.21
• LOG S: -3.89
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5