2-{5-[2-(dimethylamino)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}-3-hydroxypropanoic acid

• ChemBase编号: 721648
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N(C)C)C(C(=O)O)CO
• Canonical SMILES: OCC(n1cnc(c1c1cnc(nc1)N(C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-22(2)18-19-8-13(9-20-18)16-15(12-6-4-3-5-7-12)21-11-23(16)14(10-24)17(25)26/h3-9,11,14,24H,10H2,1-2H3,(H,25,26)
• InChIKey: DPKYNFXXJYYCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(dimethylamino)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}-3-hydroxypropanoic acid
• IUPAC传统名: 2-{5-[2-(dimethylamino)pyrimidin-5-yl]-4-phenylimidazol-1-yl}-3-hydroxypropanoic acid
• 别名: 2-{5-[2-(dimethylamino)-5-pyrimidinyl]-4-phenyl-1H-imidazol-1-yl}-3-hydroxypropanoic acid

理论计算性质

JChem

• Acid pKa: 3.5423899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0496173
• LogD (pH = 7.4): -1.574135
• Log P: 0.40871018
• 摩尔折射率: 96.8485 cm^3
• 极化性: 38.719772 Å^3
• 极化表面积: 104.37 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: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.02
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6