N-{3-[6-amino-5-cyano-4-(1,2-dimethyl-1H-imidazol-5-yl)pyridin-2-yl]phenyl}acetamide

• ChemBase编号: 561796
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2c(c(nc(c2)c2cc(NC(=O)C)ccc2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(n1C)C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C19H18N6O/c1-11-22-10-18(25(11)3)15-8-17(24-19(21)16(15)9-20)13-5-4-6-14(7-13)23-12(2)26/h4-8,10H,1-3H3,(H2,21,24)(H,23,26)
• InChIKey: MZOAOYATZWISPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(1,2-dimethyl-1H-imidazol-5-yl)pyridin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(2,3-dimethylimidazol-4-yl)pyridin-2-yl]phenyl}acetamide
• 别名: N-{3-[6-amino-5-cyano-4-(1,2-dimethyl-1H-imidazol-5-yl)pyridin-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.125722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57895565
• LogD (pH = 7.4): 1.3693117
• Log P: 1.4434844
• 摩尔折射率: 101.5697 cm^3
• 极化性: 39.53631 Å^3
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 3