methyl 1-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-6,7-dimethoxyquinazolin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 404398
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c2c(nc(n1)CN(C1CCCCC1)CC#C)cc(c(c2)OC)OC)N1CCC(C(=O)OC)CC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc2cc(OC)c(cc2c(n1)N1CCC(CC1)C(=O)OC)OC
• InChI: InChI=1S/C27H36N4O4/c1-5-13-31(20-9-7-6-8-10-20)18-25-28-22-17-24(34-3)23(33-2)16-21(22)26(29-25)30-14-11-19(12-15-30)27(32)35-4/h1,16-17,19-20H,6-15,18H2,2-4H3
• InChIKey: MTAVMOCQOZGGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-6,7-dimethoxyquinazolin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-6,7-dimethoxyquinazolin-4-yl)piperidine-4-carboxylate
• 别名: methyl 1-(2-{[cyclohexyl(2-propyn-1-yl)amino]methyl}-6,7-dimethoxy-4-quinazolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0745702
• LogD (pH = 7.4): 4.26346
• Log P: 4.352259
• 摩尔折射率: 136.2678 cm^3
• 极化性: 53.257298 Å^3
• 极化表面积: 77.02 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: 7
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.14
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7