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

• ChemBase编号: 759471
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C)C
• InChI: InChI=1S/C22H27N5O/c1-15-6-5-7-18-19(22(28)27(4)17-8-10-25(2)11-9-17)12-20(24-21(15)18)16-13-23-26(3)14-16/h5-7,12-14,17H,8-11H2,1-4H3
• InChIKey: QKRFRSZUFXNYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-N-(1-methylpiperidin-4-yl)-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): -0.46020055
• LogD (pH = 7.4): 1.287905
• Log P: 2.430056
• 摩尔折射率: 123.011 cm^3
• 极化性: 44.80825 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.84
• LOG S: -3.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3