methyl 1-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 407885
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c(c2c(nc1CN1C(C(=O)OC)CCCC1)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(NCc2ccc(cc2)C)c2c(n1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-17-10-12-18(13-11-17)15-25-23-19-7-3-4-8-20(19)26-22(27-23)16-28-14-6-5-9-21(28)24(29)30-2/h3-4,7-8,10-13,21H,5-6,9,14-16H2,1-2H3,(H,25,26,27)
• InChIKey: YJWQOBCEVABQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• 别名: methyl 1-({4-[(4-methylbenzyl)amino]-2-quinazolinyl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.440071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.761979
• LogD (pH = 7.4): 4.8209867
• Log P: 4.8217926
• 摩尔折射率: 119.756 cm^3
• 极化性: 46.696964 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6