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

• ChemBase编号: 823142
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCn2nccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C22H28N6O2/c1-3-30-18-5-6-20-19(15-18)16(2)25-22(26-20)27-12-7-17(8-13-27)21(29)23-10-14-28-11-4-9-24-28/h4-6,9,11,15,17H,3,7-8,10,12-14H2,1-2H3,(H,23,29)
• InChIKey: QEPBLLOOSHKBEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.214709
• LogD (pH = 7.4): 2.2611976
• Log P: 2.2618244
• 摩尔折射率: 127.0716 cm^3
• 极化性: 44.918552 Å^3
• 极化表面积: 85.17 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: 2.76
• LOG S: -6.42
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5