1-ethyl-4-{[methyl({6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 744228
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2nonc2nc1NCc1cccs1)C
• InChI: InChI=1S/C17H21N7O2S/c1-3-24-10-11(7-13(24)25)9-23(2)17-16(18-8-12-5-4-6-27-12)19-14-15(20-17)22-26-21-14/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,21)
• InChIKey: IIDQZJUDGGYXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.22697
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.434327
• LogD (pH = 7.4): 1.434327
• Log P: 1.434327
• 摩尔折射率: 107.6619 cm^3
• 极化性: 37.564342 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.16
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6