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

• ChemBase编号: 368067
• 分子式: C13H14N4O4S2
• 平均质量: 354.40466
• 单一同位素质量: 354.04564695
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C13H14N4O4S2/c1-14-13(19)11-4-8(6-22-11)23(20,21)17-3-2-9-10(5-17)15-7-16-12(9)18/h4,6-7H,2-3,5H2,1H3,(H,14,19)(H,15,16,18)
• InChIKey: KNUNDTKZFYIIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3644285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9482522
• LogD (pH = 7.4): -0.95234984
• Log P: -0.9481988
• 摩尔折射率: 85.4605 cm^3
• 极化性: 32.32164 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.09
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 2