1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 5418
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1n(cnc1C(=O)N)[C@@H](CO)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1
• Canonical SMILES: OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1
• InChIKey: GUYYFMCFEPDDFL-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
• 别名: 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

登记号

• PubChem SID: 99444254; 160968846
• PubChem CID: 448903

理论计算性质

JChem

• Acid pKa: 13.539275
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3811269
• LogD (pH = 7.4): 2.3852913
• Log P: 2.385345
• 摩尔折射率: 127.7019 cm^3
• 极化性: 48.916645 Å^3
• 极化表面积: 115.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -4.14
• 溶解度: 3.20e-02 g/l

详细说明

DrugBank - DB07783

Drug information: experimental