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

• ChemBase编号: 620833
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1(c(=O)c2c(nc1)cn(n2)C)C(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)C(c1nccn1C)C1CC1
• InChI: InChI=1S/C14H16N6O/c1-18-6-5-15-13(18)12(9-3-4-9)20-8-16-10-7-19(2)17-11(10)14(20)21/h5-9,12H,3-4H2,1-2H3
• InChIKey: BOXAEWCPGSSTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-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): -0.28346536
• LogD (pH = 7.4): 0.5345754
• Log P: 0.6575074
• 摩尔折射率: 89.8059 cm^3
• 极化性: 28.422161 Å^3
• 极化表面积: 68.31 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: 4
• 质子供体: 0
• Log P: -1.05
• LOG S: -1.69
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 3