methyl 3-({2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)thiophene-2-carboxylate

• ChemBase编号: 511769
• 分子式: C14H15N3O5S2
• 平均质量: 369.416
• 单一同位素质量: 369.0453126
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H15N3O5S2/c1-8-15-10-7-17(5-3-9(10)13(18)16-8)24(20,21)11-4-6-23-12(11)14(19)22-2/h4,6H,3,5,7H2,1-2H3,(H,15,16,18)
• InChIKey: KVXHTQHYABTKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl}thiophene-2-carboxylate
• 别名: methyl 3-[(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)sulfonyl]thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.221703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.029587047
• LogD (pH = 7.4): 0.02390783
• Log P: 0.02966052
• 摩尔折射率: 88.0012 cm^3
• 极化性: 33.91067 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 109.43 Å^2
• 可自由旋转的化学键: 3