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

• ChemBase编号: 472203
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: n1c2c(nc(c1N(Cc1nccs1)C)NC1CCCC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)Cc1nccs1
• InChI: InChI=1S/C14H17N7OS/c1-21(8-10-15-6-7-23-10)14-13(16-9-4-2-3-5-9)17-11-12(18-14)20-22-19-11/h6-7,9H,2-5,8H2,1H3,(H,16,17,19)
• InChIKey: KHDOCCOINLIVPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.538052
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.11861
• LogD (pH = 7.4): 2.1188016
• Log P: 2.118804
• 摩尔折射率: 91.7772 cm^3
• 极化性: 31.792446 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: 4.21
• LOG S: -3.79
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5