6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 589568
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(ncn(c1=O)CCCc1c([nH]nc1C)C)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18N6O/c1-9-11(10(2)17-16-9)5-4-6-20-8-15-12-7-19(3)18-13(12)14(20)21/h7-8H,4-6H2,1-3H3,(H,16,17)
• InChIKey: KRHTYYPOIAPOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• Acid pKa: 15.198527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85150164
• LogD (pH = 7.4): 0.85490316
• Log P: 0.85494673
• 摩尔折射率: 93.7247 cm^3
• 极化性: 29.057013 Å^3
• 极化表面积: 79.17 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: 1
• Log P: 0.08
• LOG S: -2.67
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4