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

• ChemBase编号: 319326
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H20ClN5O/c1-9-15(16)13(20-19-9)8-21-5-3-11(4-6-21)12-7-14(22)18-10(2)17-12/h7,11H,3-6,8H2,1-2H3,(H,19,20)(H,17,18,22)
• InChIKey: WEALLABJXWJABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.65633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9184495
• LogD (pH = 7.4): 2.1104655
• Log P: 2.200085
• 摩尔折射率: 87.5327 cm^3
• 极化性: 32.780014 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.09
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3