1-(4,7-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 443662
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NC(c2sccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NC(c1cccs1)C
• InChI: InChI=1S/C22H26N4OS/c1-14-6-7-18-15(2)24-22(25-19(18)13-14)26-10-8-17(9-11-26)21(27)23-16(3)20-5-4-12-28-20/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,23,27)
• InChIKey: APXZFWUDHTYKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[1-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.002138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.235783
• LogD (pH = 7.4): 4.39793
• Log P: 4.4004574
• 摩尔折射率: 113.8299 cm^3
• 极化性: 44.16659 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4