N4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N4-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 369633
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(nc2c1CCCC2)N)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C16H22N6O/c1-22(9-13-19-15(23-21-13)10-5-4-6-10)14-11-7-2-3-8-12(11)18-16(17)20-14/h10H,2-9H2,1H3,(H2,17,18,20)
• InChIKey: DOSQNZNJBMPRQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.688198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.683086
• LogD (pH = 7.4): 2.9895232
• Log P: 3.3341067
• 摩尔折射率: 90.3495 cm^3
• 极化性: 32.279415 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4