N-methyl-6-(piperidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 860207
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: n1c2c(nc(c1N1CCCCC1)N(Cc1nccs1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1)Cc1nccs1
• InChI: InChI=1S/C14H17N7OS/c1-20(9-10-15-5-8-23-10)13-14(21-6-3-2-4-7-21)17-12-11(16-13)18-22-19-12/h5,8H,2-4,6-7,9H2,1H3
• InChIKey: HKDQLXAMTNFPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(piperidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-methyl-6-(piperidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-methyl-6-(1-piperidinyl)-N-(1,3-thiazol-2-ylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2495399
• LogD (pH = 7.4): 2.2497315
• Log P: 2.249734
• 摩尔折射率: 91.7408 cm^3
• 极化性: 31.792147 Å^3
• 极化表面积: 84.07 Å^2