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

• ChemBase编号: 637074
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(ncn(c1=O)CCCc1nc3c([nH]1)ccc(c3C)C)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H20N6O/c1-11-6-7-13-16(12(11)2)21-15(20-13)5-4-8-24-10-19-14-9-23(3)22-17(14)18(24)25/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,21)
• InChIKey: GLICZVTYFBHVRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.610052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7345935
• LogD (pH = 7.4): 2.3762245
• Log P: 2.3985426
• 摩尔折射率: 108.7144 cm^3
• 极化性: 36.52131 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: 1.19
• LOG S: -2.67
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4