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

• ChemBase编号: 557925
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C20H23N3O3/c1-26-15-6-4-14(5-7-15)20(9-2-3-10-20)19(25)23-11-8-16-17(12-23)21-13-22-18(16)24/h4-7,13H,2-3,8-12H2,1H3,(H,21,22,24)
• InChIKey: VKGRKDLQRGHORO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6560532
• LogD (pH = 7.4): 1.6519741
• Log P: 1.6561191
• 摩尔折射率: 98.5059 cm^3
• 极化性: 37.510273 Å^3
• 极化表面积: 71.0 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: 2.13
• LOG S: -3.6
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3