2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 783661
• 分子式: C14H16N4O4S2
• 平均质量: 368.43124
• 单一同位素质量: 368.06129701
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H16N4O4S2/c1-9-16-11-8-18(5-4-10(11)14(20)17-9)12(19)7-15-24(21,22)13-3-2-6-23-13/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17,20)
• InChIKey: ZXBHNIOHYYGDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-[2-(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)-2-oxoethyl]thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.6395445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0458229
• LogD (pH = 7.4): -1.0672822
• Log P: -1.0455431
• 摩尔折射率: 88.1552 cm^3
• 极化性: 34.33355 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.39
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 3