6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 551041
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: c12c(cnn1cc(c1c3c(n(cc3)C)ncc1)cn2)C(=O)N
• Canonical SMILES: NC(=O)c1cnn2c1ncc(c2)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H12N6O/c1-20-5-3-11-10(2-4-17-14(11)20)9-6-18-15-12(13(16)22)7-19-21(15)8-9/h2-8H,1H3,(H2,16,22)
• InChIKey: MCYJOFPODAXTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.32773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6156181
• LogD (pH = 7.4): 0.6229758
• Log P: 0.62306595
• 摩尔折射率: 91.7671 cm^3
• 极化性: 31.58769 Å^3
• 极化表面积: 91.1 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: -0.18
• LOG S: -3.6
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 2