5-chloro-N-[(1S,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

• ChemBase编号: 5270
• 分子式: C23H26ClN5O2S
• 平均质量: 472.00284
• 单一同位素质量: 471.14957378
• SMILES: Clc1ccc2[nH]c(cc2c1)C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2CN(C)CCc2n1
• Canonical SMILES: CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl
• InChI: InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
• InChIKey: ARPFWVKYXJZULB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1S,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(1S,2R)-2-{5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide
• 别名: N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE

登记号

• PubChem SID: 160968699; 99444100
• PubChem CID: 24752832

理论计算性质

JChem

• Acid pKa: 11.977983
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9996752
• LogD (pH = 7.4): 3.0754423
• Log P: 3.1407619
• 摩尔折射率: 125.6936 cm^3
• 极化性: 48.883118 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.19
• LOG S: -5.03
• 溶解度: 4.45e-03 g/l

详细说明

DrugBank - DB07629

Drug information: experimental