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

• ChemBase编号: 544275
• 分子式: C13H11Cl2N3O4S
• 平均质量: 376.21514
• 单一同位素质量: 374.98473221
• SMILES: S(=O)(=O)(c1c(c(cc(c1)Cl)Cl)O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O)O
• InChI: InChI=1S/C13H11Cl2N3O4S/c14-7-3-9(15)12(19)11(4-7)23(21,22)18-2-1-8-10(5-18)16-6-17-13(8)20/h3-4,6,19H,1-2,5H2,(H,16,17,20)
• InChIKey: QUMXQDDIXAOXLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.2133684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.509914
• LogD (pH = 7.4): -0.824364
• Log P: 0.9691275
• 摩尔折射率: 86.186 cm^3
• 极化性: 33.35876 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.38
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 1