N6-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 374702
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: c12nc(c(nc1non2)NCC1CCN(CC1)CCOC)N(C)C
• Canonical SMILES: COCCN1CCC(CC1)CNc1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C15H25N7O2/c1-21(2)15-14(17-12-13(18-15)20-24-19-12)16-10-11-4-6-22(7-5-11)8-9-23-3/h11H,4-10H2,1-3H3,(H,16,17,19)
• InChIKey: OBNNZXHKJZDUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 18.234497
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.5044808
• LogD (pH = 7.4): -0.96596056
• Log P: 0.7481012
• 摩尔折射率: 97.5286 cm^3
• 极化性: 33.95605 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.35
• LOG S: -2.0
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5