4,6-dimethyl-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 572255
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H15N5O2/c1-9-6-10(2)19-15(22)12(9)14(21)17-7-11-8-18-20-5-3-4-16-13(11)20/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,22)
• InChIKey: WMGYBWGZLHQFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12954755
• LogD (pH = 7.4): -0.12961721
• Log P: -0.12952766
• 摩尔折射率: 93.2678 cm^3
• 极化性: 30.19474 Å^3
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.18
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3