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

• ChemBase编号: 531381
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: c12c(nc(c(n1)NCCC1N(CCC1)C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCCC1CCCN1C
• InChI: InChI=1S/C15H25N7O2/c1-22-9-3-5-11(22)6-8-17-13-12(16-7-4-10-23-2)18-14-15(19-13)21-24-20-14/h11H,3-10H2,1-2H3,(H,16,18,20)(H,17,19,21)
• InChIKey: NTWOMCCBQHLJPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.093414
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.0769613
• LogD (pH = 7.4): -1.6151489
• Log P: 0.2295571
• 摩尔折射率: 97.9858 cm^3
• 极化性: 33.956303 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.77
• LOG S: -2.37
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8