6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 786481
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)N1Cc3c([nH]cn3)CC1)cc2)C)C
• Canonical SMILES: Cn1c(=O)c2cc(ccc2n(c1=O)C)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N5O4S/c1-19-14-4-3-10(7-11(14)15(22)20(2)16(19)23)26(24,25)21-6-5-12-13(8-21)18-9-17-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: LBTNYBQIHPIHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,3-dimethylquinazoline-2,4-dione
• 别名: 1,3-dimethyl-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)quinazoline-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.214181
• LogD (pH = 7.4): -0.7092325
• Log P: -0.69326425
• 摩尔折射率: 94.0827 cm^3
• 极化性: 35.76617 Å^3
• 极化表面积: 106.68 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.41
• 极化表面积: 110.06 Å^2
• 可自由旋转的化学键: 1