4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 763382
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1([nH]nc(c1)CN1CCC(c2nc(ncc2)N)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)c1ccnc(n1)N)(C)C
• InChI: InChI=1S/C17H26N6/c1-17(2,3)15-10-13(21-22-15)11-23-8-5-12(6-9-23)14-4-7-19-16(18)20-14/h4,7,10,12H,5-6,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20)
• InChIKey: RTIVVVLKMRKCCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9144335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39284512
• LogD (pH = 7.4): 1.8839928
• Log P: 2.092778
• 摩尔折射率: 94.0077 cm^3
• 极化性: 35.131824 Å^3
• 极化表面积: 83.72 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: 1.19
• LOG S: -1.5
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4