N-[2-(2-methoxyphenyl)ethyl]-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}quinazolin-4-amine

• ChemBase编号: 411520
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: n1c(c2c(nc1CN(Cc1nccs1)C)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nc(CN(Cc2nccs2)C)nc2c1cccc2
• InChI: InChI=1S/C23H25N5OS/c1-28(16-22-24-13-14-30-22)15-21-26-19-9-5-4-8-18(19)23(27-21)25-12-11-17-7-3-6-10-20(17)29-2/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,25,26,27)
• InChIKey: PMHVVNFZVRTZRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}quinazolin-4-amine
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}quinazolin-4-amine
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.244063
• LogD (pH = 7.4): 4.295815
• Log P: 4.296516
• 摩尔折射率: 122.34 cm^3
• 极化性: 47.329857 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.96
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8