7-(3,5-dichloro-2-methoxybenzoyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 573789
• 分子式: C16H15Cl2N3O3
• 平均质量: 368.2146
• 单一同位素质量: 367.04904672
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(c(cc(c1)Cl)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)Cl
• InChI: InChI=1S/C16H15Cl2N3O3/c1-8-19-13-7-21(4-3-10(13)15(22)20-8)16(23)11-5-9(17)6-12(18)14(11)24-2/h5-6H,3-4,7H2,1-2H3,(H,19,20,22)
• InChIKey: LYFUXFXEJCUXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,5-dichloro-2-methoxybenzoyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3,5-dichloro-2-methoxybenzoyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(3,5-dichloro-2-methoxybenzoyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.722159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4080986
• LogD (pH = 7.4): 1.3904761
• Log P: 1.4083298
• 摩尔折射率: 92.0793 cm^3
• 极化性: 34.547733 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: 2.32
• LOG S: -3.87
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2