6-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 635291
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H19N9O/c1-25-4-2-3-14(25)12-9-13(24-23-12)18(28)27-7-5-26(6-8-27)17-15-16(20-10-19-15)21-11-22-17/h2-4,9-11H,5-8H2,1H3,(H,23,24)(H,19,20,21,22)
• InChIKey: NBCGRCOTZSILFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}-9H-purine
• 别名: 6-(4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)-9H-purine

理论计算性质

JChem

• Acid pKa: 9.224907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7063716
• LogD (pH = 7.4): 0.8054753
• Log P: 0.8149676
• 摩尔折射率: 105.1814 cm^3
• 极化性: 39.639847 Å^3
• 极化表面积: 111.62 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: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.99
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 3