7-(2,1,3-benzothiadiazole-4-sulfonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 578429
• 分子式: C14H13N5O3S2
• 平均质量: 363.41472
• 单一同位素质量: 363.0459813
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C14H13N5O3S2/c1-8-15-11-7-19(6-5-9(11)14(20)16-8)24(21,22)12-4-2-3-10-13(12)18-23-17-10/h2-4H,5-7H2,1H3,(H,15,16,20)
• InChIKey: CKIFPCBASSPVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,1,3-benzothiadiazole-4-sulfonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2,1,3-benzothiadiazole-4-sulfonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.221703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25685766
• LogD (pH = 7.4): 0.25117853
• Log P: 0.25693122
• 摩尔折射率: 89.5684 cm^3
• 极化性: 35.143227 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 1