dimethyl(1-{3-[1-methyl-3-(pyridin-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}ethyl)amine

• ChemBase编号: 644630
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12c(nc([nH]2)c2cc(C(N(C)C)C)ccc2)n(nc1c1ncccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)c1[nH]c2c(n1)n(nc2c1ccccn1)C)C)C
• InChI: InChI=1S/C20H22N6/c1-13(25(2)3)14-8-7-9-15(12-14)19-22-18-17(16-10-5-6-11-21-16)24-26(4)20(18)23-19/h5-13H,1-4H3,(H,22,23)
• InChIKey: TUEOATQRFVPDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{3-[1-methyl-3-(pyridin-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{3-[1-methyl-3-(pyridin-2-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}ethyl)amine
• 别名: N,N-dimethyl-1-{3-[1-methyl-3-(2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenyl}ethanamine

理论计算性质

JChem

• Acid pKa: 8.49826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052042585
• LogD (pH = 7.4): 1.3840921
• Log P: 2.3811576
• 摩尔折射率: 124.3724 cm^3
• 极化性: 41.855713 Å^3
• 极化表面积: 62.63 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: 3.49
• LOG S: -3.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4