N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 692578
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NS(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H22N6O2S/c1-9-14(10(2)19-18-9)24(22,23)20-13-7-5-6-12-11(13)8-16-15(17-12)21(3)4/h8,13,20H,5-7H2,1-4H3,(H,18,19)
• InChIKey: LVGKEJGJAHSELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.305893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.88125384
• LogD (pH = 7.4): 0.8837192
• Log P: 0.88856965
• 摩尔折射率: 93.9507 cm^3
• 极化性: 35.196877 Å^3
• 极化表面积: 103.87 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: 2
• Log P: 1.95
• LOG S: -3.92
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 2