2-(2-methoxyphenyl)-5-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyrimidine

• ChemBase编号: 773154
• 分子式: C21H17N7O
• 平均质量: 383.40598
• 单一同位素质量: 383.1494582
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)c1nc2c([nH]1)cnn2Cc1cccnc1
• InChI: InChI=1S/C21H17N7O/c1-29-18-7-3-2-6-16(18)20-23-10-15(11-24-20)19-26-17-12-25-28(21(17)27-19)13-14-5-4-8-22-9-14/h2-12H,13H2,1H3,(H,26,27)
• InChIKey: MTQDYRNTGUJSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyrimidine
• IUPAC传统名: 2-(2-methoxyphenyl)-5-[1-(pyridin-3-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrimidine
• 别名: 5-[2-(2-methoxyphenyl)-5-pyrimidinyl]-1-(3-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.819284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3249664
• LogD (pH = 7.4): 2.4596155
• Log P: 2.4758205
• 摩尔折射率: 140.1699 cm^3
• 极化性: 42.53384 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.38
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5