ethyl 4-({4-[(2H-1,3-benzodioxol-5-yl)amino]-8-methylquinazolin-2-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 607124
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(nc(nc2c1cccc2C)CN1CCN(C(=O)OCC)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(Nc2ccc3c(c2)OCO3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H27N5O4/c1-3-31-24(30)29-11-9-28(10-12-29)14-21-26-22-16(2)5-4-6-18(22)23(27-21)25-17-7-8-19-20(13-17)33-15-32-19/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,25,26,27)
• InChIKey: VZVQKBODZCPYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[(2H-1,3-benzodioxol-5-yl)amino]-8-methylquinazolin-2-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(2H-1,3-benzodioxol-5-ylamino)-8-methylquinazolin-2-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(1,3-benzodioxol-5-ylamino)-8-methyl-2-quinazolinyl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.21077
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9919975
• LogD (pH = 7.4): 4.0425973
• Log P: 4.043282
• 摩尔折射率: 123.1552 cm^3
• 极化性: 48.435696 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.66
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 4