N5,N5-dimethyl-N6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 534103
• 分子式: C16H15N7OS
• 平均质量: 353.4016
• 单一同位素质量: 353.10587914
• SMILES: c12nc(c(nc1non2)NCc1c(ncs1)c1ccccc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1scnc1c1ccccc1)C
• InChI: InChI=1S/C16H15N7OS/c1-23(2)16-15(19-13-14(20-16)22-24-21-13)17-8-11-12(18-9-25-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,19,21)
• InChIKey: SCKDIIJHALIMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5,N5-dimethyl-N6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5,N5-dimethyl-N6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N,N-dimethyl-N'-[(4-phenyl-1,3-thiazol-5-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.13035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8564205
• LogD (pH = 7.4): 2.8564503
• Log P: 2.8564508
• 摩尔折射率: 100.5853 cm^3
• 极化性: 36.000782 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.51
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4