N-cyclopentyl-6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 682830
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1c(c(nc2c1non2)NC1CCCC1)N1C(c2nccs2)CCC1
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1N1CCCC1c1nccs1
• InChI: InChI=1S/C16H19N7OS/c1-2-5-10(4-1)18-14-15(20-13-12(19-14)21-24-22-13)23-8-3-6-11(23)16-17-7-9-25-16/h7,9-11H,1-6,8H2,(H,18,19,21)
• InChIKey: YBJVWTNMWDGIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.497784
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7363925
• LogD (pH = 7.4): 2.7365556
• Log P: 2.7365577
• 摩尔折射率: 99.0635 cm^3
• 极化性: 34.734173 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.01
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4