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

• ChemBase编号: 741821
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: S(=O)(=O)(c1ccsc1)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cscc1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S2/c22-25(23,13-6-8-24-11-13)21-16-5-1-4-15-14(16)10-19-17(20-15)12-3-2-7-18-9-12/h2-3,6-11,16,21H,1,4-5H2
• InChIKey: QYTCDWPQKVAGIT-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-3-sulfonamide
• IUPAC传统名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-3-sulfonamide
• 别名: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.532233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3875713
• LogD (pH = 7.4): 2.3933032
• Log P: 2.3963296
• 摩尔折射率: 106.5075 cm^3
• 极化性: 38.03896 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: -4.0
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3