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

• ChemBase编号: 424453
• 分子式: C15H14ClN3O3
• 平均质量: 319.74296
• 单一同位素质量: 319.072369
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(cc(c1)OC)Cl)CC2
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H14ClN3O3/c1-22-11-5-9(4-10(16)6-11)15(21)19-3-2-12-13(7-19)17-8-18-14(12)20/h4-6,8H,2-3,7H2,1H3,(H,17,18,20)
• InChIKey: SDSKSCPFWIUATF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.115077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75549066
• LogD (pH = 7.4): 0.74824977
• Log P: 0.7555864
• 摩尔折射率: 82.784 cm^3
• 极化性: 30.767664 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.72
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2