3-{[6-(dimethylamino)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-one

• ChemBase编号: 737937
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: C1(=O)N(CCC1Nc1cc(ncn1)N(C)C)C
• Canonical SMILES: O=C1N(C)CCC1Nc1ncnc(c1)N(C)C
• InChI: InChI=1S/C11H17N5O/c1-15(2)10-6-9(12-7-13-10)14-8-4-5-16(3)11(8)17/h6-8H,4-5H2,1-3H3,(H,12,13,14)
• InChIKey: CCYPHZGKAGUBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(dimethylamino)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-one
• IUPAC传统名: 3-{[6-(dimethylamino)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-one
• 别名: 3-{[6-(dimethylamino)-4-pyrimidinyl]amino}-1-methyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.3387375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.360814
• LogD (pH = 7.4): -0.10904583
• Log P: 0.03825641
• 摩尔折射率: 68.3136 cm^3
• 极化性: 24.210922 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3