1-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 758812
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(c2nc(N3CC(O)CCC3)ncc2C)n(ncc1)C
• Canonical SMILES: OC1CCCN(C1)c1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C14H19N5O/c1-10-8-15-14(19-7-3-4-11(20)9-19)17-13(10)12-5-6-16-18(12)2/h5-6,8,11,20H,3-4,7,9H2,1-2H3
• InChIKey: MDFSGIOCTHRNNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5040551
• LogD (pH = 7.4): 1.5063567
• Log P: 1.5063862
• 摩尔折射率: 89.1867 cm^3
• 极化性: 30.05662 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.18
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2