2-(4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}quinazolin-2-yl)ethan-1-amine

• ChemBase编号: 855998
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)C(N2CCN(CC2)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H34N6/c1-17(27-15-13-26(2)14-16-27)18-8-11-28(12-9-18)22-19-5-3-4-6-20(19)24-21(25-22)7-10-23/h3-6,17-18H,7-16,23H2,1-2H3
• InChIKey: QQCKROGSVAKMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}quinazolin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}quinazolin-2-yl)ethanamine
• 别名: 2-(4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}quinazolin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8799787
• LogD (pH = 7.4): -1.3438069
• Log P: 2.7530563
• 摩尔折射率: 116.9641 cm^3
• 极化性: 46.06093 Å^3
• 极化表面积: 61.52 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: 1
• Log P: 1.3
• LOG S: -2.1
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5