N5-benzyl-N6-[1-(pyridin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 413958
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12c(nc(c(n1)NC(c1ccncc1)CC)NCc1ccccc1)non2
• Canonical SMILES: CCC(c1ccncc1)Nc1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-2-15(14-8-10-20-11-9-14)22-17-16(21-12-13-6-4-3-5-7-13)23-18-19(24-17)26-27-25-18/h3-11,15H,2,12H2,1H3,(H,21,23,25)(H,22,24,26)
• InChIKey: LQVGVKNSAMYJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.038132
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7345433
• LogD (pH = 7.4): 2.8411794
• Log P: 2.8427753
• 摩尔折射率: 107.9923 cm^3
• 极化性: 37.798443 Å^3
• 极化表面积: 101.65 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: 6
• 质子供体: 2
• Log P: 4.8
• LOG S: -4.53
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6