4-amino-2-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 652173
• 分子式: C19H17N9O
• 平均质量: 387.39798
• 单一同位素质量: 387.15560621
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(c1nc(c(C#N)cn1)N)CC2
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CC2)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C19H17N9O/c1-29-13-2-3-14-15(7-13)24-18(23-14)16-6-12-10-27(4-5-28(12)26-16)19-22-9-11(8-20)17(21)25-19/h2-3,6-7,9H,4-5,10H2,1H3,(H,23,24)(H2,21,22,25)
• InChIKey: YDGCVYREBUCQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[2-(5-methoxy-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.545378
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.8577284
• LogD (pH = 7.4): 1.8974051
• Log P: 1.8982099
• 摩尔折射率: 129.3602 cm^3
• 极化性: 40.87675 Å^3
• 极化表面积: 134.56 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.21
• 极化表面积: 134.56 Å^2
• 可自由旋转的化学键: 3