1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 353789
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCc2sccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCc1cccs1
• InChI: InChI=1S/C22H26N4O2S/c1-3-28-17-8-9-20-19(12-17)15(2)24-22(25-20)26-10-4-6-16(14-26)21(27)23-13-18-7-5-11-29-18/h5,7-9,11-12,16H,3-4,6,10,13-14H2,1-2H3,(H,23,27)
• InChIKey: KSHNVJRFMJOHCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.779267
• LogD (pH = 7.4): 3.8248906
• Log P: 3.8255053
• 摩尔折射率: 115.4277 cm^3
• 极化性: 44.917366 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4