2-methyl-6-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 775668
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C18H19N5O2/c1-12-20-15(11-17(24)21-12)13-6-9-22(10-7-13)18(25)16-4-2-3-14-5-8-19-23(14)16/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,20,21,24)
• InChIKey: VKQMSIDIPJPPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)piperidin-4-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0962317
• LogD (pH = 7.4): 2.0962865
• Log P: 2.096298
• 摩尔折射率: 104.698 cm^3
• 极化性: 35.45284 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: -0.62
• LOG S: -2.44
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2