2-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 540307
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)C(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: O=C(C(n1ccnc1c1cnc(nc1)N(C)C)C)Nc1cc(F)ccc1C
• InChI: InChI=1S/C19H21FN6O/c1-12-5-6-15(20)9-16(12)24-18(27)13(2)26-8-7-21-17(26)14-10-22-19(23-11-14)25(3)4/h5-11,13H,1-4H3,(H,24,27)
• InChIKey: ILAZFBXQFOHXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-{2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl}-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: 2-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-(5-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.830326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.723987
• LogD (pH = 7.4): 3.0950508
• Log P: 3.1037145
• 摩尔折射率: 114.1634 cm^3
• 极化性: 38.19599 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5