N4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 837579
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1nc(N)nc2c1CCCC2)C)C
• InChI: InChI=1S/C16H24N6O/c1-9(2)8-13-20-15(23-22-13)10(3)18-14-11-6-4-5-7-12(11)19-16(17)21-14/h9-10H,4-8H2,1-3H3,(H3,17,18,19,21)
• InChIKey: QNCVMDXELFYALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.45813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.777077
• LogD (pH = 7.4): 3.075163
• Log P: 3.4545147
• 摩尔折射率: 92.3849 cm^3
• 极化性: 32.997135 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.05
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5