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

• ChemBase编号: 478572
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(nc(c(C(=O)NCC(=O)N2CCCC2)cn1)C)N(C)C
• Canonical SMILES: O=C(N1CCCC1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H21N5O2/c1-10-11(8-16-14(17-10)18(2)3)13(21)15-9-12(20)19-6-4-5-7-19/h8H,4-7,9H2,1-3H3,(H,15,21)
• InChIKey: LBEQJQGVOXZWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4345465
• LogD (pH = 7.4): -0.43357038
• Log P: -0.43355784
• 摩尔折射率: 80.9047 cm^3
• 极化性: 29.547218 Å^3
• 极化表面积: 78.43 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: 0.8
• LOG S: -2.01
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4