4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 857187
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H23N7O/c1-11-18-14(21-24-11)10-22-6-8-23(9-7-22)15-12-4-2-3-5-13(12)19-16(17)20-15/h2-10H2,1H3,(H2,17,19,20)
• InChIKey: XXIIJAXTQPSRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.690998
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2821405
• LogD (pH = 7.4): 1.6715498
• Log P: 2.0260122
• 摩尔折射率: 94.3994 cm^3
• 极化性: 33.809555 Å^3
• 极化表面积: 97.2 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.65
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 3