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

• ChemBase编号: 333913
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-25(13-14-26-12-6-5-9-19(26)27)21-17-10-11-22-15-18(17)23-20(24-21)16-7-3-2-4-8-16/h2-4,7-8,22H,5-6,9-15H2,1H3
• InChIKey: DIWJRJDDIIKVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl})amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[methyl({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl})amino]ethyl}piperidin-2-one
• 别名: 1-{2-[methyl(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30497548
• LogD (pH = 7.4): 2.0603921
• Log P: 2.8570983
• 摩尔折射率: 118.6975 cm^3
• 极化性: 41.404934 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5