6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 394248
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c2c(c(C(=O)NC3CN(CCC3)C)cc1c1c[nH]nc1)cc(cc2C)C
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1cc(nc2c1cc(C)cc2C)c1cn[nH]c1
• InChI: InChI=1S/C21H25N5O/c1-13-7-14(2)20-17(8-13)18(9-19(25-20)15-10-22-23-11-15)21(27)24-16-5-4-6-26(3)12-16/h7-11,16H,4-6,12H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: WFBVEXPEJANQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.493085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5479197
• LogD (pH = 7.4): 2.31609
• Log P: 3.0535283
• 摩尔折射率: 107.7187 cm^3
• 极化性: 42.963497 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.15
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3