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

• ChemBase编号: 359927
• 分子式: C14H13Cl2N3O3S
• 平均质量: 374.24232
• 单一同位素质量: 373.00546765
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)C)Cl
• InChI: InChI=1S/C14H13Cl2N3O3S/c1-8-17-12-7-19(5-4-10(12)14(20)18-8)23(21,22)13-6-9(15)2-3-11(13)16/h2-3,6H,4-5,7H2,1H3,(H,17,18,20)
• InChIKey: BZRWFJAPGVGMMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.721703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3211604
• LogD (pH = 7.4): 1.3035195
• Log P: 1.3213916
• 摩尔折射率: 88.6956 cm^3
• 极化性: 34.50541 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.46
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 1