6-{[3-(dimethylamino)phenyl]methyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 336589
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12c(ncn(c1=O)Cc1cc(N(C)C)ccc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)Cc1cccc(c1)N(C)C
• InChI: InChI=1S/C15H17N5O/c1-18(2)12-6-4-5-11(7-12)8-20-10-16-13-9-19(3)17-14(13)15(20)21/h4-7,9-10H,8H2,1-3H3
• InChIKey: DBIQSUKZVPDBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(dimethylamino)phenyl]methyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-{[3-(dimethylamino)phenyl]methyl}-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[3-(dimethylamino)benzyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.526659
• LogD (pH = 7.4): 1.5937196
• Log P: 1.5946453
• 摩尔折射率: 95.3687 cm^3
• 极化性: 29.82791 Å^3
• 极化表面积: 53.73 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: 3
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.85
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3