1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 664328
• 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(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H28N4OS/c1-15-4-5-21-20(12-15)17(3)25-23(26-21)27-9-6-19(7-10-27)22(28)24-16(2)13-18-8-11-29-14-18/h4-5,8,11-12,14,16,19H,6-7,9-10,13H2,1-3H3,(H,24,28)
• InChIKey: LAMUSDIJFQPTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.389822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5028872
• LogD (pH = 7.4): 4.555958
• Log P: 4.5566792
• 摩尔折射率: 118.8008 cm^3
• 极化性: 46.009785 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: -6.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5