({2-methoxy-5-[1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 390492
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12nc([nH]c2cnn1C(C(C)C)C)c1cc(c(cc1)OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)c1[nH]c2c(n1)n(nc2)C(C(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)13(3)24-19-16(10-20-24)21-18(22-19)14-7-8-17(25-6)15(9-14)11-23(4)5/h7-10,12-13H,11H2,1-6H3,(H,21,22)
• InChIKey: NVMGFCLMRBIECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-methoxy-5-[1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({2-methoxy-5-[1-(3-methylbutan-2-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)dimethylamine
• 别名: 1-{5-[1-(1,2-dimethylpropyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-2-methoxyphenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 9.388714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59249294
• LogD (pH = 7.4): 2.384641
• Log P: 2.9829834
• 摩尔折射率: 122.3445 cm^3
• 极化性: 39.75953 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.21
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6