(3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 748895
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c2c(nc(c1N1[C@H](C(=O)N(CC1)C)C)NCc1ccccc1)non2
• Canonical SMILES: C[C@H]1C(=O)N(C)CCN1c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H19N7O2/c1-11-17(25)23(2)8-9-24(11)16-15(18-10-12-6-4-3-5-7-12)19-13-14(20-16)22-26-21-13/h3-7,11H,8-10H2,1-2H3,(H,18,19,21)/t11-/m0/s1
• InChIKey: PWYKELGWLHHIDE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.659796
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.547775
• LogD (pH = 7.4): 1.547775
• Log P: 1.547775
• 摩尔折射率: 101.0537 cm^3
• 极化性: 35.169727 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.12
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4