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

• ChemBase编号: 743351
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: c12c(n[nH]c2CCN(c2c3sccc3ncn2)C1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)c1ncnc2c1scc2
• InChI: InChI=1S/C19H17N5S/c1-12-4-2-3-5-13(12)17-14-10-24(8-6-15(14)22-23-17)19-18-16(7-9-25-18)20-11-21-19/h2-5,7,9,11H,6,8,10H2,1H3,(H,22,23)
• InChIKey: LPGYMXNLIBNFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-methylphenyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 4-[3-(2-methylphenyl)-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: 14.399147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3134394
• LogD (pH = 7.4): 4.3203654
• Log P: 4.320454
• 摩尔折射率: 101.8354 cm^3
• 极化性: 39.702015 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.54
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2