(2R)-2-{2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}-3-phenylpropan-1-ol

• ChemBase编号: 621664
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n([C@H](Cc2ccccc2)CO)ccn1)c1cnc(N(C)C)cc1
• Canonical SMILES: OC[C@H](n1ccnc1c1ccc(nc1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-22(2)18-9-8-16(13-21-18)19-20-10-11-23(19)17(14-24)12-15-6-4-3-5-7-15/h3-11,13,17,24H,12,14H2,1-2H3/t17-/m1/s1
• InChIKey: NQEILUGORQFPAX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}-3-phenylpropan-1-ol
• IUPAC传统名: (2R)-2-{2-[6-(dimethylamino)pyridin-3-yl]imidazol-1-yl}-3-phenylpropan-1-ol
• 别名: (2R)-2-{2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.988911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3025749
• LogD (pH = 7.4): 2.9512925
• Log P: 2.9708505
• 摩尔折射率: 106.9264 cm^3
• 极化性: 36.921497 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.17
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6