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

• ChemBase编号: 381333
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: n1c(c2c(nc1CN1CCN(CC1)CCOC)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(NCCc2ccccc2OC)c2c(n1)cccc2
• InChI: InChI=1S/C25H33N5O2/c1-31-18-17-29-13-15-30(16-14-29)19-24-27-22-9-5-4-8-21(22)25(28-24)26-12-11-20-7-3-6-10-23(20)32-2/h3-10H,11-19H2,1-2H3,(H,26,27,28)
• InChIKey: LHUJAZAEUFDSED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3752658
• LogD (pH = 7.4): 3.080371
• Log P: 3.5283895
• 摩尔折射率: 130.2856 cm^3
• 极化性: 50.676422 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.53
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 8