6-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 671216
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1([nH]nc(c1)CN1CC(c2nc(nc(c2)O)C)CCC1)C(C)(C)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N5O/c1-12-19-15(9-17(24)20-12)13-6-5-7-23(10-13)11-14-8-16(22-21-14)18(2,3)4/h8-9,13H,5-7,10-11H2,1-4H3,(H,21,22)(H,19,20,24)
• InChIKey: JXZHJFSSTYVSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.648016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8267075
• LogD (pH = 7.4): 3.186105
• Log P: 3.3293793
• 摩尔折射率: 96.1261 cm^3
• 极化性: 36.36414 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.43
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4