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

• ChemBase编号: 536589
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(=O)c2c(nc1)cn(n2)C)C(c1nc2c([nH]1)ccc(c2)C)C(C)C
• Canonical SMILES: CC(C(n1cnc2c(c1=O)nn(c2)C)c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C18H20N6O/c1-10(2)16(17-20-12-6-5-11(3)7-13(12)21-17)24-9-19-14-8-23(4)22-15(14)18(24)25/h5-10,16H,1-4H3,(H,20,21)
• InChIKey: ANAJRCNNIRDLKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.644354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9893361
• LogD (pH = 7.4): 2.7775726
• Log P: 2.8157067
• 摩尔折射率: 107.7083 cm^3
• 极化性: 36.597507 Å^3
• 极化表面积: 79.17 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: 1
• Log P: 1.51
• LOG S: -2.94
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 3