1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 394182
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCc2nc3c(c(n2)C)CCCC3)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C28H36N6O2/c1-4-36-21-11-12-25-23(16-21)19(3)31-28(33-25)34-15-7-8-20(17-34)27(35)29-14-13-26-30-18(2)22-9-5-6-10-24(22)32-26/h11-12,16,20H,4-10,13-15,17H2,1-3H3,(H,29,35)
• InChIKey: NJHVYPZOBDAWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.269983
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.1291127
• LogD (pH = 7.4): 4.1750073
• Log P: 4.1756253
• 摩尔折射率: 141.0621 cm^3
• 极化性: 54.56717 Å^3
• 极化表面积: 93.13 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: 6
• 质子供体: 1
• Log P: 4.78
• LOG S: -8.56
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 5