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

• ChemBase编号: 539565
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c12c(ncn(c1=O)Cc1n(ccn1)CCC)cn(n2)C
• Canonical SMILES: CCCn1ccnc1Cn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C13H16N6O/c1-3-5-18-6-4-14-11(18)8-19-9-15-10-7-17(2)16-12(10)13(19)20/h4,6-7,9H,3,5,8H2,1-2H3
• InChIKey: KKQGPAFVBGSRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[(1-propylimidazol-2-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[(1-propyl-1H-imidazol-2-yl)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): -0.40976983
• LogD (pH = 7.4): 0.40801927
• Log P: 0.5443042
• 摩尔折射率: 87.3912 cm^3
• 极化性: 27.306013 Å^3
• 极化表面积: 68.31 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: -0.71
• LOG S: -1.89
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 4