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

• ChemBase编号: 327702
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C16H22N8O/c1-23(8-7-11-9-17-24(2)10-11)16-15(18-12-5-3-4-6-12)19-13-14(20-16)22-25-21-13/h9-10,12H,3-8H2,1-2H3,(H,18,19,21)
• InChIKey: FGNGTDYKSIDZID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.577858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.103247
• LogD (pH = 7.4): 2.1033645
• Log P: 2.1033661
• 摩尔折射率: 110.9002 cm^3
• 极化性: 34.299843 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.51
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6