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

• ChemBase编号: 785845
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1c2c(nc(c1N(Cc1c(nn(c1)C)C)C)NC1CCCC1)non2
• Canonical SMILES: Cn1nc(c(c1)CN(c1nc2nonc2nc1NC1CCCC1)C)C
• InChI: InChI=1S/C16H22N8O/c1-10-11(9-24(3)20-10)8-23(2)16-15(17-12-6-4-5-7-12)18-13-14(19-16)22-25-21-13/h9,12H,4-8H2,1-3H3,(H,17,18,21)
• InChIKey: QZYYYNNOMGJWPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5513
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9453694
• LogD (pH = 7.4): 1.9460661
• Log P: 1.946075
• 摩尔折射率: 110.7367 cm^3
• 极化性: 34.294487 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.59
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5