N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-{[2-(pyridin-2-yl)ethyl]amino}-1,2,3,6-tetrahydropyrazin-1-yl]acetamide

• ChemBase编号: 4818
• 分子式: C22H23Cl2N5O2S
• 平均质量: 492.42132
• 单一同位素质量: 491.09495136
• SMILES: O[C@@H]1N(CC(=O)NCc2c3c(ccc(Cl)c3)sc2)[C@H](Cl)CN=C1NCCc1ccccn1
• Canonical SMILES: O=C(CN1[C@H](Cl)CN=C([C@@H]1O)NCCc1ccccn1)NCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1
• InChIKey: SOBGXPPOYFFGTK-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-{[2-(pyridin-2-yl)ethyl]amino}-1,2,3,6-tetrahydropyrazin-1-yl]acetamide
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2S,6R)-6-chloro-2-hydroxy-3-{[2-(pyridin-2-yl)ethyl]amino}-5,6-dihydro-2H-pyrazin-1-yl]acetamide
• 别名: N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE

登记号

• PubChem SID: 99443636; 160968250
• PubChem CID: 46937056

理论计算性质

JChem

• Acid pKa: 12.178259
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9567928
• LogD (pH = 7.4): 2.7012944
• Log P: 2.7261379
• 摩尔折射率: 125.7362 cm^3
• 极化性: 49.89848 Å^3
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -4.92
• 溶解度: 5.89e-03 g/l

详细说明

DrugBank - DB07165

Drug information: experimental