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

• ChemBase编号: 436174
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NC(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C23H28N4OS/c1-15-6-7-20-17(3)25-23(26-21(20)13-15)27-10-8-18(9-11-27)22(28)24-16(2)14-19-5-4-12-29-19/h4-7,12-13,16,18H,8-11,14H2,1-3H3,(H,24,28)
• InChIKey: XADDKNIMHJSMIO-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)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[1-methyl-2-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.36885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.524444
• LogD (pH = 7.4): 4.6865916
• Log P: 4.689119
• 摩尔折射率: 118.6953 cm^3
• 极化性: 46.01039 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5