N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-sulfonamide

• ChemBase编号: 525463
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)c2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c24-26(25,15-8-5-11-20-12-15)23-18-10-4-9-17-16(18)13-21-19(22-17)14-6-2-1-3-7-14/h1-3,5-8,11-13,18,23H,4,9-10H2
• InChIKey: BPXPTDWBEFRJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-sulfonamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-sulfonamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-pyridinesulfonamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.6585417
• LogD (pH = 7.4): 2.65524
• Log P: 2.658829
• 摩尔折射率: 109.4017 cm^3
• 极化性: 39.337368 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
• Acid pKa: 9.441958
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.89
• LOG S: -4.0
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6