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

• ChemBase编号: 370800
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C18H27N5O/c1-13-20-16-10-19-7-6-15(16)18(21-13)23-9-2-4-14(12-23)11-22-8-3-5-17(22)24/h14,19H,2-12H2,1H3
• InChIKey: OMKAZYQONIBJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-(2-methyl-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): -1.2346882
• LogD (pH = 7.4): 0.50164485
• Log P: 1.1004174
• 摩尔折射率: 95.461 cm^3
• 极化性: 35.85205 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: -0.3
• LOG S: -2.66
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3