4-[7-(1-phenylcyclopentanecarbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 769254
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C1(c3ccccc3)CCCC1)CC2
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C23H28N4O2/c28-22(23(9-4-5-10-23)18-6-2-1-3-7-18)27-11-8-19-20(16-27)24-17-25-21(19)26-12-14-29-15-13-26/h1-3,6-7,17H,4-5,8-16H2
• InChIKey: UZVBEGFLWDANMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-phenylcyclopentanecarbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(1-phenylcyclopentanecarbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-morpholin-4-yl-7-[(1-phenylcyclopentyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1653075
• LogD (pH = 7.4): 3.1819236
• Log P: 3.1821396
• 摩尔折射率: 113.3374 cm^3
• 极化性: 42.915478 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.95
• LOG S: -5.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3