N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 514746
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-14-8-15(2)27-13-18(25-19(27)9-14)12-22-20(28)16-10-23-21(24-11-16)26-17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,26)
• InChIKey: RUNUOSGKOVPYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.721572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9613167
• LogD (pH = 7.4): 2.5312467
• Log P: 2.5479949
• 摩尔折射率: 109.2893 cm^3
• 极化性: 40.025402 Å^3
• 极化表面积: 84.21 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: 2
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 5