(2S)-2-amino-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 315856
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(c2nc3c([nH]2)cccc3C)nn2c(c1)CN(C(=O)[C@@H](N)CCSC)CC2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2C)N
• InChI: InChI=1S/C19H24N6OS/c1-12-4-3-5-15-17(12)22-18(21-15)16-10-13-11-24(7-8-25(13)23-16)19(26)14(20)6-9-27-2/h3-5,10,14H,6-9,11,20H2,1-2H3,(H,21,22)/t14-/m0/s1
• InChIKey: YHJUAMHSZUGIKT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-1-[2-(4-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-(methylthio)-1-oxobutan-2-amine

理论计算性质

JChem

• Acid pKa: 10.695217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86839914
• LogD (pH = 7.4): 0.77899116
• Log P: 1.824236
• 摩尔折射率: 129.3074 cm^3
• 极化性: 43.29493 Å^3
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.32
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 5