3-amino-N-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 846634
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(NC(=O)N2CC(N)CCC2)cc(n1)C)c1nc2c(c(c1)C)cccc2
• Canonical SMILES: NC1CCCN(C1)C(=O)Nc1cc(nn1c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C20H24N6O/c1-13-10-18(22-17-8-4-3-7-16(13)17)26-19(11-14(2)24-26)23-20(27)25-9-5-6-15(21)12-25/h3-4,7-8,10-11,15H,5-6,9,12,21H2,1-2H3,(H,23,27)
• InChIKey: ZPEMDZOKTXADJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-amino-N-[5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-yl]piperidine-1-carboxamide
• 别名: 3-amino-N-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.78982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41413018
• LogD (pH = 7.4): 0.58857775
• Log P: 2.5653567
• 摩尔折射率: 106.0346 cm^3
• 极化性: 41.05386 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 2