4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 389593
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n12c(nc(c1)CNC(=O)c1c(nc(nc1)c1sccc1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C18H15N5O2S/c1-11-4-5-15-21-12(10-23(15)9-11)7-20-17(24)13-8-19-16(22-18(13)25)14-3-2-6-26-14/h2-6,8-10H,7H2,1H3,(H,20,24)(H,19,22,25)
• InChIKey: PANAAWGAQAQBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.667519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6455357
• LogD (pH = 7.4): 3.3728542
• Log P: 3.4009244
• 摩尔折射率: 110.3028 cm^3
• 极化性: 37.11544 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4