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

• ChemBase编号: 689227
• 分子式: C18H19N7OS
• 平均质量: 381.45476
• 单一同位素质量: 381.13717926
• SMILES: n1c2c(nc(c1N(Cc1c(ncs1)C)Cc1ccccc1)N(C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C18H19N7OS/c1-12-14(27-11-19-12)10-25(9-13-7-5-4-6-8-13)18-17(24(2)3)20-15-16(21-18)23-26-22-15/h4-8,11H,9-10H2,1-3H3
• InChIKey: BGHVJQFQQFKPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3142462
• LogD (pH = 7.4): 3.3144813
• Log P: 3.3144841
• 摩尔折射率: 109.26 cm^3
• 极化性: 38.27532 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.35
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5