1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 587639
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCCn2c(ncc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C24H32N6O2/c1-4-32-20-6-7-22-21(16-20)17(2)27-24(28-22)30-13-8-19(9-14-30)23(31)26-10-5-12-29-15-11-25-18(29)3/h6-7,11,15-16,19H,4-5,8-10,12-14H2,1-3H3,(H,26,31)
• InChIKey: GOWXTBPBTZIRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(2-methylimidazol-1-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.423489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0623326
• LogD (pH = 7.4): 1.8765959
• Log P: 2.1221948
• 摩尔折射率: 125.3258 cm^3
• 极化性: 48.53033 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -7.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6