5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline

• ChemBase编号: 5625
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(cccc2cnccc12)S(=O)(=O)N1[C@@H](C)CNCC1
• Canonical SMILES: C[C@H]1CNCCN1S(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1
• InChIKey: BDVFVCGFMNCYPV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
• IUPAC传统名: 5-[(2S)-2-methylpiperazin-1-ylsulfonyl]isoquinoline
• 别名: 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE

登记号

• PubChem SID: 160969053; 99444467
• PubChem CID: 449240

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1424506
• LogD (pH = 7.4): 0.4125741
• Log P: 0.6790797
• 摩尔折射率: 77.4768 cm^3
• 极化性: 32.218266 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.27
• LOG S: -2.61
• 溶解度: 7.09e-01 g/l

详细说明

DrugBank - DB07996

Drug information: experimental