6-(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 608899
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCCC(C1)c1ncnc(c1)O)C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-7-24-16(8-12)22-13(2)18(24)19(26)23-6-3-4-14(10-23)15-9-17(25)21-11-20-15/h5,7-9,11,14H,3-4,6,10H2,1-2H3,(H,20,21,25)
• InChIKey: LGPXHFKGVJKHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4758655
• LogD (pH = 7.4): 1.5457021
• Log P: 1.5466962
• 摩尔折射率: 99.5108 cm^3
• 极化性: 36.56651 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.1
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2