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

• ChemBase编号: 572367
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(nc(cc2C)C)ncnc1N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C20H27N5O/c1-13-8-14(2)23-19-18(13)20(22-12-21-19)24(3)10-15-9-17(26)25(11-15)16-6-4-5-7-16/h8,12,15-16H,4-7,9-11H2,1-3H3
• InChIKey: MEGCJAIBFNPVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)(methyl)amino]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): 2.3581069
• LogD (pH = 7.4): 2.3667727
• Log P: 2.3668842
• 摩尔折射率: 104.1992 cm^3
• 极化性: 39.156292 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4