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

• ChemBase编号: 347890
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n12c(nc(c1)CNC(=O)c1c(nc(nc1)C1CC1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C17H17N5O2/c1-10-2-5-14-20-12(9-22(14)8-10)6-19-16(23)13-7-18-15(11-3-4-11)21-17(13)24/h2,5,7-9,11H,3-4,6H2,1H3,(H,19,23)(H,18,21,24)
• InChIKey: CXWQSWYSBRPZOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.88848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8777852
• LogD (pH = 7.4): 2.6053097
• Log P: 2.6331513
• 摩尔折射率: 90.0254 cm^3
• 极化性: 32.890694 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: 1.46
• LOG S: -2.81
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4