dimethyl[1-(4-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)ethyl]amine

• ChemBase编号: 761792
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c12nc([nH]c1cnn2C)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1[nH]c2c(n1)n(nc2)C)C)C
• InChI: InChI=1S/C15H19N5/c1-10(19(2)3)11-5-7-12(8-6-11)14-17-13-9-16-20(4)15(13)18-14/h5-10H,1-4H3,(H,17,18)
• InChIKey: VXVDMUUCRQSZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-[4-(1-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenyl]ethanamine

理论计算性质

JChem

• Acid pKa: 9.499638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1480358
• LogD (pH = 7.4): 0.4568412
• Log P: 1.6296754
• 摩尔折射率: 102.1371 cm^3
• 极化性: 31.73059 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.43
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3