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

• ChemBase编号: 748601
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C17H24N8O/c1-11-10-12(2)25(21-11)9-8-24(3)17-16(18-13-6-4-5-7-13)19-14-15(20-17)23-26-22-14/h10,13H,4-9H2,1-3H3,(H,18,19,22)
• InChIKey: HETOKDJFOOVTCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.570341
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2199063
• LogD (pH = 7.4): 2.2228465
• Log P: 2.2228842
• 摩尔折射率: 115.3628 cm^3
• 极化性: 36.053127 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: 4.84
• LOG S: -5.15
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6