1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 599140
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC(c2sccc2)CC)CC1
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H28N4OS/c1-4-19(21-6-5-13-29-21)25-22(28)17-9-11-27(12-10-17)23-24-16(3)18-14-15(2)7-8-20(18)26-23/h5-8,13-14,17,19H,4,9-12H2,1-3H3,(H,25,28)
• InChIKey: KUESTRMOJCNIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-[1-(2-thienyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.901556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.869188
• LogD (pH = 7.4): 4.9222584
• Log P: 4.92298
• 摩尔折射率: 118.3539 cm^3
• 极化性: 46.01087 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: 4.28
• LOG S: -7.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4