[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)sulfamoyl]dimethylamine

• ChemBase编号: 450927
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C16H28N4O2S/c1-15(2,3)14-17-10-11-12(18-14)8-16(4,5)9-13(11)19-23(21,22)20(6)7/h10,13,19H,8-9H2,1-7H3
• InChIKey: DMPKDPWXIDIWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)sulfamoyl]dimethylamine
• IUPAC传统名: [(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)sulfamoyl]dimethylamine
• 别名: N'-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.471735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.457865
• LogD (pH = 7.4): 2.4579346
• Log P: 2.458276
• 摩尔折射率: 91.9171 cm^3
• 极化性: 36.596245 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2