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

• ChemBase编号: 709213
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12c(ncn(c1=O)CC(CN(C)C)(C)C)cn(n2)C
• Canonical SMILES: CN(CC(Cn1cnc2c(c1=O)nn(c2)C)(C)C)C
• InChI: InChI=1S/C13H21N5O/c1-13(2,7-16(3)4)8-18-9-14-10-6-17(5)15-11(10)12(18)19/h6,9H,7-8H2,1-5H3
• InChIKey: JKOMGJYJRZWVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[3-(dimethylamino)-2,2-dimethylpropyl]-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): -2.5182254
• LogD (pH = 7.4): -1.1000149
• Log P: 0.8124077
• 摩尔折射率: 87.9713 cm^3
• 极化性: 27.9948 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.01
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4