N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-sulfonamide

• ChemBase编号: 357605
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C)c1cnccc1
• Canonical SMILES: CC1(C)CC(NS(=O)(=O)c2cccnc2)c2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-18(2,3)17-21-12-14-15(22-17)9-19(4,5)10-16(14)23-26(24,25)13-7-6-8-20-11-13/h6-8,11-12,16,23H,9-10H2,1-5H3
• InChIKey: KHRKLZFKBCQAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-sulfonamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)pyridine-3-sulfonamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-pyridinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.441895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2596838
• LogD (pH = 7.4): 3.2565577
• Log P: 3.2601492
• 摩尔折射率: 101.3411 cm^3
• 极化性: 40.043995 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: 3.65
• LOG S: -4.27
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3