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

• ChemBase编号: 860476
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)CCN1CCOCC1
• InChI: InChI=1S/C16H25N7O2/c1-22(6-7-23-8-10-24-11-9-23)16-15(17-12-4-2-3-5-12)18-13-14(19-16)21-25-20-13/h12H,2-11H2,1H3,(H,17,18,20)
• InChIKey: NQKRDAYETLWXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.572432
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.47502083
• LogD (pH = 7.4): 1.4171816
• Log P: 1.4625157
• 摩尔折射率: 99.7228 cm^3
• 极化性: 35.07217 Å^3
• 极化表面积: 92.44 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: 4.33
• LOG S: -1.99
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6