2-({5-[1-methyl-3-(pyridin-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]furan-2-yl}sulfanyl)pyrimidine

• ChemBase编号: 465581
• 分子式: C18H13N7OS
• 平均质量: 375.40712
• 单一同位素质量: 375.09022907
• SMILES: c12c(nc([nH]2)c2oc(Sc3ncccn3)cc2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(o1)Sc1ncccn1)c1cccnc1
• InChI: InChI=1S/C18H13N7OS/c1-25-17-15(14(24-25)11-4-2-7-19-10-11)22-16(23-17)12-5-6-13(26-12)27-18-20-8-3-9-21-18/h2-10H,1H3,(H,22,23)
• InChIKey: JRXDLILBZAWSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[1-methyl-3-(pyridin-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]furan-2-yl}sulfanyl)pyrimidine
• IUPAC传统名: 2-({5-[1-methyl-3-(pyridin-3-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]furan-2-yl}sulfanyl)pyrimidine
• 别名: 1-methyl-3-pyridin-3-yl-5-[5-(pyrimidin-2-ylthio)-2-furyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.3903785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6118894
• LogD (pH = 7.4): 2.3772209
• Log P: 2.6321132
• 摩尔折射率: 122.7215 cm^3
• 极化性: 40.63612 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.55
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5