4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-methylpyrrolidin-2-one

• ChemBase编号: 375421
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: c1(nc(cc(n1)C)C)NC1CC(=O)N(C1)C
• Canonical SMILES: O=C1CC(CN1C)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C11H16N4O/c1-7-4-8(2)13-11(12-7)14-9-5-10(16)15(3)6-9/h4,9H,5-6H2,1-3H3,(H,12,13,14)
• InChIKey: BQJWRVKLLATJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-methylpyrrolidin-2-one
• 别名: 4-[(4,6-dimethyl-2-pyrimidinyl)amino]-1-methyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.622733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4481508
• LogD (pH = 7.4): -0.2946778
• Log P: -0.29231235
• 摩尔折射率: 62.1459 cm^3
• 极化性: 22.913885 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2