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

• ChemBase编号: 369195
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: n1c2c(nc(c1N1CCC(CC1)CCNC(=O)C)N(Cc1ccccc1)C)non2
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1nc2nonc2nc1N(Cc1ccccc1)C
• InChI: InChI=1S/C21H27N7O2/c1-15(29)22-11-8-16-9-12-28(13-10-16)21-20(23-18-19(24-21)26-30-25-18)27(2)14-17-6-4-3-5-7-17/h3-7,16H,8-14H2,1-2H3,(H,22,29)
• InChIKey: QFQDFMUOMHBBMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5246487
• LogD (pH = 7.4): 2.5246487
• Log P: 2.5246487
• 摩尔折射率: 119.385 cm^3
• 极化性: 42.50083 Å^3
• 极化表面积: 100.28 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: 1
• Log P: 4.39
• LOG S: -4.67
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7