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

• ChemBase编号: 847682
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(c([nH]nc1C)C)CNC1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1[nH]nc(c1CNC1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C15H22N6/c1-11-14(12(2)20-19-11)10-18-13-4-8-21(9-5-13)15-16-6-3-7-17-15/h3,6-7,13,18H,4-5,8-10H2,1-2H3,(H,19,20)
• InChIKey: JQDPEWZPSZMMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-pyrimidin-2-ylpiperidin-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): -2.2934682
• LogD (pH = 7.4): -1.0226456
• Log P: 0.8399121
• 摩尔折射率: 85.2945 cm^3
• 极化性: 31.44849 Å^3
• 极化表面积: 69.73 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: 1.88
• LOG S: -1.89
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4