4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N,2-bis(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 608450
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1cnc(nc1C)C(C)C)C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-10(2)16-18-8-14(12(5)19-16)17(23)21(11(3)4)9-13-6-7-15(22)20-13/h8,10-11,13H,6-7,9H2,1-5H3,(H,20,22)
• InChIKey: OMUIUFYWFGACFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N,2-bis(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N,2-diisopropyl-4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N,2-diisopropyl-4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.736199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2702119
• LogD (pH = 7.4): 1.2703236
• Log P: 1.2703252
• 摩尔折射率: 89.1379 cm^3
• 极化性: 33.8186 Å^3
• 极化表面积: 75.19 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: -0.85
• LOG S: -2.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5