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

• ChemBase编号: 458815
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12c(nc(c(n1)NC(c1nc(sc1)C)C)NC1CCCC1)non2
• Canonical SMILES: Cc1scc(n1)C(Nc1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C15H19N7OS/c1-8(11-7-24-9(2)17-11)16-12-13(18-10-5-3-4-6-10)20-15-14(19-12)21-23-22-15/h7-8,10H,3-6H2,1-2H3,(H,16,19,21)(H,18,20,22)
• InChIKey: AVHGLAZNLTXJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35174
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1827981
• LogD (pH = 7.4): 2.1836617
• Log P: 2.1836727
• 摩尔折射率: 96.6278 cm^3
• 极化性: 33.53818 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: 4.64
• LOG S: -4.93
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5