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

• ChemBase编号: 566088
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C)C
• InChI: InChI=1S/C23H29N5O/c1-16-6-5-7-19-20(12-21(25-22(16)19)18-13-24-28(4)15-18)23(29)27(3)14-17-8-10-26(2)11-9-17/h5-7,12-13,15,17H,8-11,14H2,1-4H3
• InChIKey: JPAMZJZKKBYMOJ-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)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-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): -0.28623956
• LogD (pH = 7.4): 1.3283786
• Log P: 2.890657
• 摩尔折射率: 127.829 cm^3
• 极化性: 46.65461 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: 2.46
• LOG S: -4.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4