6-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 323385
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(ncn(c1=O)CC1CCC(c3nc4c([nH]3)cccc4)CC1)cn(n2)C
• Canonical SMILES: Cn1nc2c(c1)ncn(c2=O)CC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N6O/c1-25-11-17-18(24-25)20(27)26(12-21-17)10-13-6-8-14(9-7-13)19-22-15-4-2-3-5-16(15)23-19/h2-5,11-14H,6-10H2,1H3,(H,22,23)
• InChIKey: AVIFCQWKBUPJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• Acid pKa: 12.404111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1148686
• LogD (pH = 7.4): 2.687652
• Log P: 2.7050705
• 摩尔折射率: 115.0779 cm^3
• 极化性: 39.55349 Å^3
• 极化表面积: 79.17 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: 1.28
• LOG S: -2.94
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 3