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

• ChemBase编号: 585660
• 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)N1CCC(C(=O)NCCc2nccnc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C23H28N6O2/c1-3-31-19-4-5-21-20(14-19)16(2)27-23(28-21)29-12-7-17(8-13-29)22(30)26-9-6-18-15-24-10-11-25-18/h4-5,10-11,14-15,17H,3,6-9,12-13H2,1-2H3,(H,26,30)
• InChIKey: MIMDGTGGZUCSKU-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-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(2-pyrazinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.018981
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5928693
• LogD (pH = 7.4): 1.6392312
• Log P: 1.6398562
• 摩尔折射率: 118.5552 cm^3
• 极化性: 46.316303 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: 1.83
• LOG S: -6.24
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 5