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

• ChemBase编号: 823381
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCc1nc(c(s1)C)C)non2
• Canonical SMILES: Cc1sc(nc1C)CNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C15H19N7OS/c1-8-9(2)24-11(17-8)7-16-12-13(18-10-5-3-4-6-10)20-15-14(19-12)21-23-22-15/h10H,3-7H2,1-2H3,(H,16,19,21)(H,18,20,22)
• InChIKey: STIBYGDHZRNKNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394414
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.260151
• LogD (pH = 7.4): 2.2607615
• Log P: 2.2607694
• 摩尔折射率: 97.1902 cm^3
• 极化性: 33.46271 Å^3
• 极化表面积: 101.65 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: 2
• Log P: 4.78
• LOG S: -5.04
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5