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

• ChemBase编号: 822417
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(n[nH]cc1C)C1CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C17H26N6/c1-3-6-18-17-19-10-14(11-20-17)12-23-7-4-15(5-8-23)16-13(2)9-21-22-16/h9-11,15H,3-8,12H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: NDDJKXXZGOJUOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.131794 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
• Acid pKa: 15.755658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04005748
• LogD (pH = 7.4): 1.6919062
• Log P: 2.2407045
• 摩尔折射率: 95.7937 cm^3

Provided by Chembridge

• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.73