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

• ChemBase编号: 730324
• 分子式: C22H23N7O
• 平均质量: 401.46432
• 单一同位素质量: 401.19640839
• SMILES: c1(ncnn1C)C(NC(=O)c1c2c(nc(c1)c1cncnc1)c(c(cc2)C)C)CC
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1
• InChI: InChI=1S/C22H23N7O/c1-5-18(21-25-12-26-29(21)4)28-22(30)17-8-19(15-9-23-11-24-10-15)27-20-14(3)13(2)6-7-16(17)20/h6-12,18H,5H2,1-4H3,(H,28,30)
• InChIKey: TYXSUZLDNDOKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 7,8-dimethyl-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 7,8-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.332466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9717665
• LogD (pH = 7.4): 2.97189
• Log P: 2.9718916
• 摩尔折射率: 126.5003 cm^3
• 极化性: 45.287754 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: 2.62
• LOG S: -4.36
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5