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

• ChemBase编号: 758199
• 分子式: C14H13N5O3S2
• 平均质量: 363.41472
• 单一同位素质量: 363.0459813
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)N1CCc3c(C1)nc[nH]c3=O)nsn2
• InChI: InChI=1S/C14H13N5O3S2/c1-8-2-3-10-12(18-23-17-10)13(8)24(21,22)19-5-4-9-11(6-19)15-7-16-14(9)20/h2-3,7H,4-6H2,1H3,(H,15,16,20)
• InChIKey: MHHRBLWJBNWEMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.364621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72160006
• LogD (pH = 7.4): 0.7175047
• Log P: 0.72165394
• 摩尔折射率: 90.1191 cm^3
• 极化性: 35.06801 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: 1.34
• LOG S: -2.99
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 1