methyl 4-[(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}quinazolin-4-yl)amino]butanoate

• ChemBase编号: 415337
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n1c(c2c(nc1CN1CCN(c3c(c(ccc3)C)C)CC1)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nc(CN2CCN(CC2)c2cccc(c2C)C)nc2c1cccc2
• InChI: InChI=1S/C26H33N5O2/c1-19-8-6-11-23(20(19)2)31-16-14-30(15-17-31)18-24-28-22-10-5-4-9-21(22)26(29-24)27-13-7-12-25(32)33-3/h4-6,8-11H,7,12-18H2,1-3H3,(H,27,28,29)
• InChIKey: XYZWCIFVVQYROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}quinazolin-4-yl)amino]butanoate
• IUPAC传统名: methyl 4-[(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}quinazolin-4-yl)amino]butanoate
• 别名: methyl 4-[(2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-quinazolinyl)amino]butanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4096074
• LogD (pH = 7.4): 4.902568
• Log P: 4.91442
• 摩尔折射率: 134.3003 cm^3
• 极化性: 51.440235 Å^3
• 极化表面积: 70.59 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: 4.52
• LOG S: -6.34
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8