6-[2-(dimethylamino)ethyl]-3-ethyl-1-methyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 487527
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c12c(ncn(c2=O)CCN(C)C)c(nn1C)CC
• Canonical SMILES: CCc1nn(c2c1ncn(c2=O)CCN(C)C)C
• InChI: InChI=1S/C12H19N5O/c1-5-9-10-11(16(4)14-9)12(18)17(8-13-10)7-6-15(2)3/h8H,5-7H2,1-4H3
• InChIKey: RYEVTSUSPGWVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)ethyl]-3-ethyl-1-methyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[2-(dimethylamino)ethyl]-3-ethyl-1-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[2-(dimethylamino)ethyl]-3-ethyl-1-methyl-1,6-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): -2.59228
• LogD (pH = 7.4): -0.8219996
• Log P: 0.14682958
• 摩尔折射率: 83.8145 cm^3
• 极化性: 26.07901 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: 0.44
• LOG S: -1.39
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4