1-[(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 842115
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(N3CC(CN4C(=O)CCC4)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H25N5O/c1-13-9-14(2)22-18-17(13)19(21-12-20-18)24-8-3-5-15(11-24)10-23-7-4-6-16(23)25/h9,12,15H,3-8,10-11H2,1-2H3
• InChIKey: WAMBUZMKJQHBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8541967
• LogD (pH = 7.4): 1.8624424
• Log P: 1.8625485
• 摩尔折射率: 99.928 cm^3
• 极化性: 37.31509 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.0
• LOG S: -2.53
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3