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

• ChemBase编号: 608703
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12nc(c(nc1non2)NCCCOC)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C17H23N7O2/c1-4-12-6-7-13(19-10-12)11-24(2)17-16(18-8-5-9-25-3)20-14-15(21-17)23-26-22-14/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20,22)
• InChIKey: KYSUZNCYCJRPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.229338
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8179234
• LogD (pH = 7.4): 1.8662614
• Log P: 1.8669167
• 摩尔折射率: 103.7006 cm^3
• 极化性: 36.23563 Å^3
• 极化表面积: 102.09 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: 1
• Log P: 4.14
• LOG S: -3.9
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7