N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-2-sulfonamide

• ChemBase编号: 632999
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: S(=O)(=O)(c1sccc1)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccs1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S2/c22-25(23,16-7-3-9-24-16)21-15-6-1-5-14-13(15)11-19-17(20-14)12-4-2-8-18-10-12/h2-4,7-11,15,21H,1,5-6H2
• InChIKey: OQPALLHVPFCFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-2-sulfonamide
• IUPAC传统名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-2-sulfonamide
• 别名: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.774421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3888764
• LogD (pH = 7.4): 2.381312
• Log P: 2.3978083
• 摩尔折射率: 105.6674 cm^3
• 极化性: 38.04687 Å^3
• 极化表面积: 84.84 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: 1.83
• LOG S: -4.06
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3