N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 756181
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c([nH]nc1C)C)CNC1CCN(c2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H30N6/c1-5-6-16-11-20-15(4)22-19(16)25-9-7-17(8-10-25)21-12-18-13(2)23-24-14(18)3/h11,17,21H,5-10,12H2,1-4H3,(H,23,24)
• InChIKey: ONZIGMMXXJCENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.049425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1366391
• LogD (pH = 7.4): 0.85345405
• Log P: 2.7402284
• 摩尔折射率: 104.5296 cm^3
• 极化性: 38.65608 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.63
• LOG S: -2.94
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6