4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 450761
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(N2CCC(c3c(cn[nH]3)CC)CC2)ccnc1N
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C14H20N6/c1-2-10-9-17-19-13(10)11-4-7-20(8-5-11)12-3-6-16-14(15)18-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,17,19)(H2,15,16,18)
• InChIKey: BURNCOKBFIPELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.479832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6602392
• LogD (pH = 7.4): 1.7286117
• Log P: 1.9775076
• 摩尔折射率: 82.1805 cm^3
• 极化性: 29.226381 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.82
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3