(3R,4R)-4-(hydroxymethyl)-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-ol

• ChemBase编号: 555734
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-13-15-7-10-22(12-17(15)25)11-16-18(14-5-2-1-3-6-14)21-19-20-8-4-9-23(16)19/h1-6,8-9,15,17,24-25H,7,10-13H2/t15-,17+/m1/s1
• InChIKey: PCGWELCULLYMMN-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2501295
• LogD (pH = 7.4): -0.4772163
• Log P: 0.44708195
• 摩尔折射率: 97.779 cm^3
• 极化性: 38.287724 Å^3
• 极化表面积: 73.89 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: 0.55
• LOG S: -1.13
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 4