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

• ChemBase编号: 615301
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)c1cc(O)nc(n1)C)Cl)C
• InChI: InChI=1S/C17H24ClN5O/c1-4-14-13(17(18)22(3)21-14)10-23-7-5-6-12(9-23)15-8-16(24)20-11(2)19-15/h8,12H,4-7,9-10H2,1-3H3,(H,19,20,24)
• InChIKey: UDEJEIVRPHXOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8288655
• LogD (pH = 7.4): 2.4581106
• Log P: 2.7969546
• 摩尔折射率: 107.3452 cm^3
• 极化性: 36.371338 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 1.03
• LOG S: -1.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4