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

• ChemBase编号: 638566
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(C(=O)NCCC2N(CCC2)C)c(ncnc1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cncnc1C
• InChI: InChI=1S/C13H20N4O/c1-10-12(8-14-9-16-10)13(18)15-6-5-11-4-3-7-17(11)2/h8-9,11H,3-7H2,1-2H3,(H,15,18)
• InChIKey: WWCHCUGPBGCBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.247956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.513073
• LogD (pH = 7.4): -2.06166
• Log P: -0.20040922
• 摩尔折射率: 71.3846 cm^3
• 极化性: 26.83308 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4