3-(2,5-dimethylfuran-3-yl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 602253
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12c(c3c(oc(c3)C)C)n[nH]c2CCN(c2c3sccc3ncn2)C1
• Canonical SMILES: Cc1oc(c(c1)c1n[nH]c2c1CN(CC2)c1ncnc2c1scc2)C
• InChI: InChI=1S/C18H17N5OS/c1-10-7-12(11(2)24-10)16-13-8-23(5-3-14(13)21-22-16)18-17-15(4-6-25-17)19-9-20-18/h4,6-7,9H,3,5,8H2,1-2H3,(H,21,22)
• InChIKey: VKSUBEKNBLSNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylfuran-3-yl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,5-dimethylfuran-3-yl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 4-[3-(2,5-dimethyl-3-furyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.137722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3395238
• LogD (pH = 7.4): 3.3463137
• Log P: 3.346401
• 摩尔折射率: 99.607 cm^3
• 极化性: 38.314064 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 2