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

• ChemBase编号: 592738
• 分子式: C12H11Cl2N3O3S2
• 平均质量: 380.27004
• 单一同位素质量: 378.96188859
• SMILES: S(=O)(=O)(c1sc(c(c1)Cl)Cl)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H11Cl2N3O3S2/c1-6-15-9-5-17(3-2-7(9)12(18)16-6)22(19,20)10-4-8(13)11(14)21-10/h4H,2-3,5H2,1H3,(H,15,16,18)
• InChIKey: TVYFZVQWGPNENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4,5-dichlorothiophen-2-yl)sulfonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4,5-dichlorothiophen-2-ylsulfonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4,5-dichloro-2-thienyl)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): 1.4335945
• LogD (pH = 7.4): 1.4159534
• Log P: 1.4338254
• 摩尔折射率: 84.1212 cm^3
• 极化性: 33.393505 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: 3.24
• LOG S: -4.74
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 1