(3R,4R)-4-(hydroxymethyl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 548761
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(N2C[C@@H]([C@H](CC2)CO)O)nc(nc(n2nccc2)c1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C14H19N5O2/c1-10-16-13(7-14(17-10)19-5-2-4-15-19)18-6-3-11(9-20)12(21)8-18/h2,4-5,7,11-12,20-21H,3,6,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: VVKZWRWNLGYGSC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4370165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40420732
• LogD (pH = 7.4): 0.6945438
• Log P: 0.7676588
• 摩尔折射率: 80.569 cm^3
• 极化性: 29.44981 Å^3
• 极化表面积: 87.3 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: -0.18
• LOG S: -2.47
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3