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

• ChemBase编号: 698443
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)NCC=C)(C)C
• Canonical SMILES: C=CCNC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H28N4O/c1-7-8-19-16(23)22-14-10-18(5,6)9-13-12(14)11-20-15(21-13)17(2,3)4/h7,11,14H,1,8-10H2,2-6H3,(H2,19,22,23)
• InChIKey: RXINMXNTJLUJPN-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-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)urea

理论计算性质

JChem

• Acid pKa: 14.765611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5671136
• LogD (pH = 7.4): 3.5675187
• Log P: 3.567524
• 摩尔折射率: 92.4841 cm^3
• 极化性: 35.533077 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.24
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4