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

• ChemBase编号: 361967
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)C(=O)c1cc2n(n1)cccc2
• InChI: InChI=1S/C17H17N5O2/c23-16-10-14(18-11-19-16)12-4-7-21(8-5-12)17(24)15-9-13-3-1-2-6-22(13)20-15/h1-3,6,9-12H,4-5,7-8H2,(H,18,19,23)
• InChIKey: IQGANDJYQBSWGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77167714
• LogD (pH = 7.4): 0.7681699
• Log P: 0.77174526
• 摩尔折射率: 100.6884 cm^3
• 极化性: 33.61743 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.56
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2