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

• ChemBase编号: 827027
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(nc(nc2c1cccc2C)CN1C(C(=O)OC)CCCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(Nc2ccc3c(c2)OCO3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H26N4O4/c1-15-6-5-7-17-22(15)26-21(13-28-11-4-3-8-18(28)24(29)30-2)27-23(17)25-16-9-10-19-20(12-16)32-14-31-19/h5-7,9-10,12,18H,3-4,8,11,13-14H2,1-2H3,(H,25,26,27)
• InChIKey: GGMSAUPRTOHOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.210716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.4768543
• LogD (pH = 7.4): 4.52521
• Log P: 4.525862
• 摩尔折射率: 119.2027 cm^3
• 极化性: 47.29697 Å^3
• 极化表面积: 85.81 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: 4.82
• LOG S: -3.8
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5