(2R)-2-[(1S)-1-amino-2-hydroxyethyl]-1-(2-hydroxyethyl)-4-(1H-imidazol-4-ylmethyl)-2,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 2097
• 分子式: C11H17N5O3
• 平均质量: 267.28438
• 单一同位素质量: 267.13313943
• SMILES: N[C@H](CO)[C@@H]1N=C(Cc2c[nH]cn2)C(=O)N1CCO
• Canonical SMILES: OCCN1[C@@H](N=C(C1=O)Cc1nc[nH]c1)[C@@H](CO)N
• InChI: InChI=1S/C11H17N5O3/c12-8(5-18)10-15-9(3-7-4-13-6-14-7)11(19)16(10)1-2-17/h4,6,8,10,17-18H,1-3,5,12H2,(H,13,14)/t8-,10-/m1/s1
• InChIKey: LWCBBOVTPGIKRM-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(1S)-1-amino-2-hydroxyethyl]-1-(2-hydroxyethyl)-4-(1H-imidazol-4-ylmethyl)-2,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: (2R)-2-[(1S)-1-amino-2-hydroxyethyl]-3-(2-hydroxyethyl)-5-(1H-imidazol-4-ylmethyl)-2H-imidazol-4-one
• 别名: 4-Imidazolmethylene-5-Imidazolone Chromophore

登记号

• PubChem SID: 160965551; 46504606
• PubChem CID: 46936363

理论计算性质

JChem

• Acid pKa: 12.025679
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.130981
• LogD (pH = 7.4): -2.7430193
• Log P: -1.9187264
• 摩尔折射率: 66.837 cm^3
• 极化性: 25.94901 Å^3
• 极化表面积: 127.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.87
• LOG S: -1.75
• 溶解度: 4.76e+00 g/l

详细说明

DrugBank - DB02356

Drug information: experimental