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

• ChemBase编号: 474643
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1[nH]c2c(n1)n(nc2)c1ccccc1)C
• InChI: InChI=1S/C17H17N5S/c1-21(2)10-12-8-15(23-11-12)16-19-14-9-18-22(17(14)20-16)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,19,20)
• InChIKey: WINBGIOOEAALMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.13717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26283988
• LogD (pH = 7.4): 1.9908309
• Log P: 2.4099994
• 摩尔折射率: 104.0665 cm^3
• 极化性: 37.06316 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.12
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4