1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 495627
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCc2nccnc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C23H28N6O2/c1-3-31-19-6-7-21-20(13-19)16(2)27-23(28-21)29-12-4-5-17(15-29)22(30)26-9-8-18-14-24-10-11-25-18/h6-7,10-11,13-14,17H,3-5,8-9,12,15H2,1-2H3,(H,26,30)
• InChIKey: SHGMKJQDUXEDHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(2-pyrazinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.026878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7495211
• LogD (pH = 7.4): 1.7951491
• Log P: 1.7957637
• 摩尔折射率: 118.4012 cm^3
• 极化性: 46.316296 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: 2.71
• LOG S: -6.23
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 5