1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 686962
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N(C(C)C)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-6-27-17-9-10-19-18(12-17)15(4)22-21(23-19)25-11-7-8-16(13-25)20(26)24(5)14(2)3/h9-10,12,14,16H,6-8,11,13H2,1-5H3
• InChIKey: FSNWMCKIMJUIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-isopropyl-N-methylpiperidine-3-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-isopropyl-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1389716
• LogD (pH = 7.4): 3.1845953
• Log P: 3.18521
• 摩尔折射率: 107.9893 cm^3
• 极化性: 42.203125 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2