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

• ChemBase编号: 599581
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C1(c3ccccc3)CCCC1)CC2
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C19H21N3O2/c23-17-15-8-11-22(12-16(15)20-13-21-17)18(24)19(9-4-5-10-19)14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H,20,21,23)
• InChIKey: YMQAXHQVFYQVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.45

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.365082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.813713
• LogD (pH = 7.4): 1.8096452
• Log P: 1.8137904
• 摩尔折射率: 92.0427 cm^3
• 极化性: 34.983635 Å^3
• 极化表面积: 61.77 Å^2