N-(2-chloro-4-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)propanamide

• ChemBase编号: 793966
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(n(c2cc(c(NC(=O)CC)cc2)Cl)ccn1)c1cnc(nc1)N(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)n1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C18H19ClN6O/c1-4-16(26)23-15-6-5-13(9-14(15)19)25-8-7-20-17(25)12-10-21-18(22-11-12)24(2)3/h5-11H,4H2,1-3H3,(H,23,26)
• InChIKey: GPDQRFVHUJVCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)propanamide
• IUPAC传统名: N-(2-chloro-4-{2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl}phenyl)propanamide
• 别名: N-(2-chloro-4-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.488839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8958364
• LogD (pH = 7.4): 3.1616817
• Log P: 3.166791
• 摩尔折射率: 124.4416 cm^3
• 极化性: 39.317303 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: 3.41
• LOG S: -4.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5