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

• ChemBase编号: 588355
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c2n(nc1)cccc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c1-12-20-15(9-17(24)21-12)13-5-4-7-22(11-13)18(25)14-10-19-23-8-3-2-6-16(14)23/h2-3,6,8-10,13H,4-5,7,11H2,1H3,(H,20,21,24)
• InChIKey: DUKCJNUQUBHXNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3665884
• LogD (pH = 7.4): 2.366599
• Log P: 2.3666103
• 摩尔折射率: 104.6665 cm^3
• 极化性: 35.454113 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: -0.6
• LOG S: -2.46
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2