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

• ChemBase编号: 570226
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: c12nc(c(nc1non2)NCCOC)N(CC1N(C)CCCC1)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CC1CCCCN1C)C
• InChI: InChI=1S/C15H25N7O2/c1-21-8-5-4-6-11(21)10-22(2)15-14(16-7-9-23-3)17-12-13(18-15)20-24-19-12/h11H,4-10H2,1-3H3,(H,16,17,19)
• InChIKey: JUEWKVUELROCJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.915625
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7844362
• LogD (pH = 7.4): -0.05966812
• Log P: 1.189472
• 摩尔折射率: 97.0908 cm^3
• 极化性: 33.955948 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: 3.79
• LOG S: -1.89
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6