(2R,3S)-2-{5-[6-(dimethylamino)pyridin-3-yl]-4-phenyl-1H-imidazol-1-yl}-3-hydroxybutanoic acid

• ChemBase编号: 752337
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(N(C)C)cc1)[C@@H](C(=O)O)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@@H](n1cnc(c1c1ccc(nc1)N(C)C)c1ccccc1)C(=O)O)O
• InChI: InChI=1S/C20H22N4O3/c1-13(25)18(20(26)27)24-12-22-17(14-7-5-4-6-8-14)19(24)15-9-10-16(21-11-15)23(2)3/h4-13,18,25H,1-3H3,(H,26,27)/t13-,18+/m0/s1
• InChIKey: OJOIYXVNKBTROH-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-{5-[6-(dimethylamino)pyridin-3-yl]-4-phenyl-1H-imidazol-1-yl}-3-hydroxybutanoic acid
• IUPAC传统名: (2R,3S)-2-{5-[6-(dimethylamino)pyridin-3-yl]-4-phenylimidazol-1-yl}-3-hydroxybutanoic acid
• 别名: (2R,3S)-2-{5-[6-(dimethylamino)-3-pyridinyl]-4-phenyl-1H-imidazol-1-yl}-3-hydroxybutanoic acid

理论计算性质

JChem

• Acid pKa: 3.7302113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.92922837
• LogD (pH = 7.4): -0.28277463
• Log P: 0.85195667
• 摩尔折射率: 102.8136 cm^3
• 极化性: 41.45764 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.7
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6