2-cyclopropyl-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 499663
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C16H22N4O2/c1-11-13(10-18-15(19-11)12-5-6-12)16(22)17-7-3-9-20-8-2-4-14(20)21/h10,12H,2-9H2,1H3,(H,17,22)
• InChIKey: XZAQVHAFANMUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.560152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05186005
• LogD (pH = 7.4): 0.05195588
• Log P: 0.051957376
• 摩尔折射率: 83.3635 cm^3
• 极化性: 31.264719 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.6
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6