N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(propan-2-yl)piperazin-1-yl]methyl}quinazolin-4-amine

• ChemBase编号: 527013
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: n1c(c2c(nc1CN1CCN(CC1)C(C)C)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nc(CN2CCN(CC2)C(C)C)nc2c1cccc2
• InChI: InChI=1S/C25H33N5O/c1-19(2)30-16-14-29(15-17-30)18-24-27-22-10-6-5-9-21(22)25(28-24)26-13-12-20-8-4-7-11-23(20)31-3/h4-11,19H,12-18H2,1-3H3,(H,26,27,28)
• InChIKey: QQJBVHRWAMHUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(propan-2-yl)piperazin-1-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 2-[(4-isopropylpiperazin-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]quinazolin-4-amine
• 别名: 2-[(4-isopropyl-1-piperazinyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6537874
• LogD (pH = 7.4): 3.4523265
• Log P: 4.407734
• 摩尔折射率: 128.4095 cm^3
• 极化性: 50.01344 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.0
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6