3,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 657976
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: C(=O)(c1c(c(nc2c1cc(cc2)C)c1c[nH]nc1)C)N(Cc1ncccc1C)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(C(C)C)Cc1ncccc1C)c(c(n2)c1cn[nH]c1)C
• InChI: InChI=1S/C25H27N5O/c1-15(2)30(14-22-17(4)7-6-10-26-22)25(31)23-18(5)24(19-12-27-28-13-19)29-21-9-8-16(3)11-20(21)23/h6-13,15H,14H2,1-5H3,(H,27,28)
• InChIKey: GKVKNGIVEGNRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-3,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-isopropyl-3,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6109376
• LogD (pH = 7.4): 4.667297
• Log P: 4.668072
• 摩尔折射率: 123.5272 cm^3
• 极化性: 48.954666 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.28
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5