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

• ChemBase编号: 514376
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(=O)n(cnc1cn(n2)C)C(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)C(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H20N6O/c1-14-20-9-11-24(14)10-8-17(15-6-4-3-5-7-15)25-13-21-16-12-23(2)22-18(16)19(25)26/h3-7,9,11-13,17H,8,10H2,1-2H3
• InChIKey: NIFARVSAQGALDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-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): 0.6234606
• LogD (pH = 7.4): 1.3914089
• Log P: 1.6363198
• 摩尔折射率: 111.8569 cm^3
• 极化性: 36.859386 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.06
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 5