6-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 674755
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C18H19N5O2/c1-12-4-2-6-16-21-15(10-23(12)16)18(25)22-7-3-5-13(9-22)14-8-17(24)20-11-19-14/h2,4,6,8,10-11,13H,3,5,7,9H2,1H3,(H,19,20,24)
• InChIKey: FSEYPMRVGSPVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5623207
• LogD (pH = 7.4): 1.5672314
• Log P: 1.5673151
• 摩尔折射率: 94.7783 cm^3
• 极化性: 34.8059 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: -0.34
• LOG S: -2.68
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2