7,8-dimethyl-2-(pyrimidin-5-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 468757
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c12nc(cc(C(=O)NC(Cn3ncnc3)C)c1ccc(c2C)C)c1cncnc1
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)Cn1cncn1
• InChI: InChI=1S/C21H21N7O/c1-13-4-5-17-18(21(29)26-14(2)9-28-12-24-11-25-28)6-19(27-20(17)15(13)3)16-7-22-10-23-8-16/h4-8,10-12,14H,9H2,1-3H3,(H,26,29)
• InChIKey: FYICTUGDIVYNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(pyrimidin-5-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: 7,8-dimethyl-2-(pyrimidin-5-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: 7,8-dimethyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.492498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3009372
• LogD (pH = 7.4): 2.3012571
• Log P: 2.3012612
• 摩尔折射率: 122.0506 cm^3
• 极化性: 43.52708 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.05
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5