N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine

• ChemBase编号: 4817
• 分子式: C13H12N6
• 平均质量: 252.27458
• 单一同位素质量: 252.11234441
• SMILES: n1cc(c2cccnn12)c1ccnc(n1)NC1CC1
• Canonical SMILES: c1nc(NC2CC2)nc(c1)c1cnn2c1cccn2
• InChI: InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)
• InChIKey: CAGHIASAHLPQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
• IUPAC传统名: N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
• 别名: N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

登记号

• PubChem SID: 160968249; 99443635
• PubChem CID: 6918710

理论计算性质

JChem

• Acid pKa: 15.099047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4526633
• LogD (pH = 7.4): 1.4541578
• Log P: 1.4541769
• 摩尔折射率: 83.686 cm^3
• 极化性: 28.170446 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.87
• LOG S: -3.8
• 溶解度: 4.02e-02 g/l

详细说明

DrugBank - DB07164

Drug information: experimental