2-{1-methyl-5-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 610955
• 分子式: C18H14N6OS
• 平均质量: 362.40836
• 单一同位素质量: 362.0949801
• SMILES: c12c(nc(c3nc(oc3C)c3sccc3)[nH]2)n(nc1c1ncccc1)C
• Canonical SMILES: Cc1oc(nc1c1[nH]c2c(n1)n(nc2c1ccccn1)C)c1cccs1
• InChI: InChI=1S/C18H14N6OS/c1-10-13(21-18(25-10)12-7-5-9-26-12)16-20-15-14(11-6-3-4-8-19-11)23-24(2)17(15)22-16/h3-9H,1-2H3,(H,20,22)
• InChIKey: QAPCLVJQGCVYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 2-{1-methyl-5-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 1-methyl-5-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-3-(2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.223026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.245121
• LogD (pH = 7.4): 2.9285383
• Log P: 3.253622
• 摩尔折射率: 128.8895 cm^3
• 极化性: 39.595463 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.82
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3