N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-4-amine

• ChemBase编号: 636018
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(nc(ncc1CC)C)N1CCC(N(Cc2cc(n[nH]2)C(C)(C)C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C21H34N6/c1-7-16-13-22-15(2)23-20(16)27-10-8-18(9-11-27)26(6)14-17-12-19(25-24-17)21(3,4)5/h12-13,18H,7-11,14H2,1-6H3,(H,24,25)
• InChIKey: MQXZJXPMMGHLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.42368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82711035
• LogD (pH = 7.4): 3.260423
• Log P: 4.2225933
• 摩尔折射率: 113.6535 cm^3
• 极化性: 42.420456 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.74
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6