N-[(1-{6-[benzyl(methyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 556402
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1c2c(nc(c1N1CC(CNC(=O)C)CCC1)N(Cc1ccccc1)C)non2
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc2nonc2nc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H25N7O2/c1-14(28)21-11-16-9-6-10-27(13-16)20-19(22-17-18(23-20)25-29-24-17)26(2)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,21,28)
• InChIKey: LPYGLSQPMPDTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{6-[benzyl(methyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{6-[benzyl(methyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{6-[benzyl(methyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.368742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1995904
• LogD (pH = 7.4): 2.1995904
• Log P: 2.1995904
• 摩尔折射率: 114.6082 cm^3
• 极化性: 40.666393 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.82
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6