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

• ChemBase编号: 624794
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(Cl)cc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN4O/c1-2-20-24-13-18(14-25-20)21(27)26(15-17-4-3-10-23-12-17)11-9-16-5-7-19(22)8-6-16/h3-8,10,12-14H,2,9,11,15H2,1H3
• InChIKey: PIFUPTCRFIHFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.436102
• LogD (pH = 7.4): 3.5079246
• Log P: 3.5089414
• 摩尔折射率: 107.4735 cm^3
• 极化性: 40.653896 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: 2.34
• LOG S: -2.67
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7