N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 607051
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)C
• InChI: InChI=1S/C24H31N5O/c1-16-6-7-20-21(24(30)28(4)14-18-8-10-27(3)11-9-18)12-22(26-23(20)17(16)2)19-13-25-29(5)15-19/h6-7,12-13,15,18H,8-11,14H2,1-5H3
• InChIKey: PHOUZXIOLOGJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2271335
• LogD (pH = 7.4): 1.8417994
• Log P: 3.4040782
• 摩尔折射率: 132.8702 cm^3
• 极化性: 48.41904 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4