4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 516498
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-14-10-18(25-21(22)24-14)20(28)27-9-5-8-16(13-27)19-17(12-23-26-19)11-15-6-3-2-4-7-15/h2-4,6-7,10,12,16H,5,8-9,11,13H2,1H3,(H,23,26)(H2,22,24,25)
• InChIKey: JRMYMDIJBWDRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methylpyrimidin-2-amine
• 别名: 4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.788116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2644491
• LogD (pH = 7.4): 2.2655656
• Log P: 2.2655797
• 摩尔折射率: 110.5259 cm^3
• 极化性: 40.52296 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4