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

• ChemBase编号: 366832
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: n1c2c(nc(c1N(C(c1nccs1)C)C)NC1CCCC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)C(c1nccs1)C
• InChI: InChI=1S/C15H19N7OS/c1-9(15-16-7-8-24-15)22(2)14-13(17-10-5-3-4-6-10)18-11-12(19-14)21-23-20-11/h7-10H,3-6H2,1-2H3,(H,17,18,20)
• InChIKey: RIJCHIKJGWQAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.519604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6874006
• LogD (pH = 7.4): 2.687566
• Log P: 2.6875682
• 摩尔折射率: 96.2711 cm^3
• 极化性: 33.61795 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: 4.52
• LOG S: -4.06
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5