2-(3-{2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}phenyl)-N-methylacetamide

• ChemBase编号: 413510
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(c2cc(CC(=O)NC)ccc2)ccn1)c1cnc(N(C)C)cc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)n1ccnc1c1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H21N5O/c1-20-18(25)12-14-5-4-6-16(11-14)24-10-9-21-19(24)15-7-8-17(22-13-15)23(2)3/h4-11,13H,12H2,1-3H3,(H,20,25)
• InChIKey: CVOGBIBAZPJROT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.707379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7672132
• LogD (pH = 7.4): 2.288211
• Log P: 2.3004913
• 摩尔折射率: 119.7197 cm^3
• 极化性: 38.34632 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5