1-[(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 580017
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(N2CC(CN3C(=O)CCC3)CCC2)c2c(ncn1)CNCC2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H25N5O/c23-16-4-2-7-21(16)10-13-3-1-8-22(11-13)17-14-5-6-18-9-15(14)19-12-20-17/h12-13,18H,1-11H2
• InChIKey: YPLHFSQMMKOJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-(5,6,7,8-tetrahydropyrido[3,4-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: 1
• LogD (pH = 5.5): -1.8675861
• LogD (pH = 7.4): -0.15214345
• Log P: 0.41480696
• 摩尔折射率: 90.8366 cm^3
• 极化性: 34.089214 Å^3
• 极化表面积: 61.36 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: 1
• Log P: -0.58
• LOG S: -2.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3