6-(3-benzoylpiperidin-1-yl)-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 439450
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c2c(nc(c1N1CC(C(=O)c3ccccc3)CCC1)NC1CC1)non2
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C19H20N6O2/c26-15(12-5-2-1-3-6-12)13-7-4-10-25(11-13)19-18(20-14-8-9-14)21-16-17(22-19)24-27-23-16/h1-3,5-6,13-14H,4,7-11H2,(H,20,21,23)
• InChIKey: YYPOHMCIJWESSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-benzoylpiperidin-1-yl)-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(3-benzoylpiperidin-1-yl)-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: {1-[6-(cyclopropylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.23257
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7564914
• LogD (pH = 7.4): 2.7564914
• Log P: 2.7564914
• 摩尔折射率: 105.4722 cm^3
• 极化性: 36.945843 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.95
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5