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

• ChemBase编号: 314555
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n1c(c2c(nc1CN1CCN(c3ccc(cc3)O)CC1)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nc(CN2CCN(CC2)c2ccc(cc2)O)nc2c1cccc2
• InChI: InChI=1S/C24H29N5O3/c1-32-23(31)7-4-12-25-24-20-5-2-3-6-21(20)26-22(27-24)17-28-13-15-29(16-14-28)18-8-10-19(30)11-9-18/h2-3,5-6,8-11,30H,4,7,12-17H2,1H3,(H,25,26,27)
• InChIKey: BPJUZQQYFGBCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.298472
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1643658
• LogD (pH = 7.4): 3.6242137
• Log P: 3.635356
• 摩尔折射率: 126.1988 cm^3
• 极化性: 48.499123 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.11
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8