2-methyl-4-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 348339
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCN1CCCC1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C18H22N4O/c1-14-20-13-16(17(21-14)15-7-3-2-4-8-15)18(23)19-9-12-22-10-5-6-11-22/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,19,23)
• InChIKey: XWKZVHUQRDEEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-4-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-methyl-4-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.015204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80372876
• LogD (pH = 7.4): 0.98633677
• Log P: 1.9879906
• 摩尔折射率: 91.6461 cm^3
• 极化性: 35.95667 Å^3
• 极化表面积: 58.12 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: 1.05
• LOG S: -2.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5