4-[4-(pyrazin-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 790292
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Nc1nc(N2CCN(CC2)c2cnccn2)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N7/c17-16-20-13-4-2-1-3-12(13)15(21-16)23-9-7-22(8-10-23)14-11-18-5-6-19-14/h5-6,11H,1-4,7-10H2,(H2,17,20,21)
• InChIKey: JNHNOLVUCRDECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrazin-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(pyrazin-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-(4-pyrazin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.690958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.14791986
• LogD (pH = 7.4): 1.4705349
• Log P: 1.8256196
• 摩尔折射率: 91.7175 cm^3
• 极化性: 32.8874 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.64
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 2