2-methyl-6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 519920
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(=O)c(C(=O)N3CC(c4n(ccn4)C(C)C)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)24-8-6-20-17(24)14-5-4-7-23(11-14)18(26)15-10-21-16-9-13(3)22-25(16)19(15)27/h6,8-10,12,14,21H,4-5,7,11H2,1-3H3
• InChIKey: CFEHYTRUAYNWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23677117
• LogD (pH = 7.4): 0.86430675
• Log P: 0.8918527
• 摩尔折射率: 102.2101 cm^3
• 极化性: 38.05905 Å^3
• 极化表面积: 85.05 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: 1
• Log P: -0.35
• LOG S: -2.9
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3