2,4-dimethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 436329
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-14-6-4-5-7-18(14)13-24-9-8-17(12-24)10-22-20(25)19-11-21-16(3)23-15(19)2/h4-7,11,17H,8-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: ASMACTKYXPYBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3221081
• LogD (pH = 7.4): 0.20483924
• Log P: 2.081884
• 摩尔折射率: 101.1364 cm^3
• 极化性: 38.108173 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: 1.92
• LOG S: -3.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5