3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 737436
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(c(c(nc1N(C)C)C)C)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1Nc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C12H19N5O/c1-7-8(2)14-12(17(3)4)16-10(7)15-9-5-6-13-11(9)18/h9H,5-6H2,1-4H3,(H,13,18)(H,14,15,16)
• InChIKey: OTZHTZCCWNBTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}pyrrolidin-2-one
• 别名: 3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.942966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1223127
• LogD (pH = 7.4): 0.20245944
• Log P: 0.5437004
• 摩尔折射率: 72.6821 cm^3
• 极化性: 25.8985 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.21
• LOG S: -2.05
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3