3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 745535
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C15H17N5O/c1-9-3-4-11(10(2)18-9)12-5-8-17-15(19-12)20-13-6-7-16-14(13)21/h3-5,8,13H,6-7H2,1-2H3,(H,16,21)(H,17,19,20)
• InChIKey: RXDCMOJORHYEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.914411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21459845
• LogD (pH = 7.4): 0.26313218
• Log P: 0.27455103
• 摩尔折射率: 80.0976 cm^3
• 极化性: 31.103294 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.15
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3