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

• ChemBase编号: 666725
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(N3CC(N4C(=O)CCC4)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H23N5O/c1-12-9-13(2)21-17-16(12)18(20-11-19-17)22-7-3-5-14(10-22)23-8-4-6-15(23)24/h9,11,14H,3-8,10H2,1-2H3
• InChIKey: NXHLAESQGMZIAR-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)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8095934
• LogD (pH = 7.4): 1.8176898
• Log P: 1.817794
• 摩尔折射率: 94.988 cm^3
• 极化性: 35.474453 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2