1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 521466
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2cscc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NCc1cscc1
• InChI: InChI=1S/C21H24N4OS/c1-14-5-6-18-15(2)23-21(24-19(18)10-14)25-8-3-4-17(12-25)20(26)22-11-16-7-9-27-13-16/h5-7,9-10,13,17H,3-4,8,11-12H2,1-2H3,(H,22,26)
• InChIKey: BASVDKYDROZIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1880665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8449676
• LogD (pH = 7.4): 4.0048656
• Log P: 4.0073504
• 摩尔折射率: 109.473 cm^3
• 极化性: 42.320923 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: 4.22
• LOG S: -6.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4