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

• ChemBase编号: 384793
• 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)NC(c2ncncc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C23H28N6O2/c1-4-31-18-5-6-21-19(13-18)15(2)27-23(28-21)29-11-8-17(9-12-29)22(30)26-16(3)20-7-10-24-14-25-20/h5-7,10,13-14,16-17H,4,8-9,11-12H2,1-3H3,(H,26,30)
• InChIKey: CJRSSRHMESVTNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.17617
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4364374
• LogD (pH = 7.4): 2.4828162
• Log P: 2.4834423
• 摩尔折射率: 119.3278 cm^3
• 极化性: 46.318092 Å^3
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -6.24
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 4