1-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethylurea

• ChemBase编号: 376446
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)NCC)(C)C
• Canonical SMILES: CCNC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H28N4O/c1-7-18-15(22)21-13-9-17(5,6)8-12-11(13)10-19-14(20-12)16(2,3)4/h10,13H,7-9H2,1-6H3,(H2,18,21,22)
• InChIKey: NAFSDBXIDBLQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethylurea
• IUPAC传统名: 1-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-ethylurea
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.817571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1860502
• LogD (pH = 7.4): 3.1864552
• Log P: 3.1864605
• 摩尔折射率: 88.07 cm^3
• 极化性: 33.933716 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.09
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 2