3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea

• ChemBase编号: 5838
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(cnc(cc1)NC(=S)N[C@@H]1C[C@@H]1c1c(ccc(c1O)C(=O)C)OC)C#N
• Canonical SMILES: COc1ccc(c(c1[C@H]1C[C@H]1NC(=S)Nc1ccc(cn1)C#N)O)C(=O)C
• InChI: InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1
• InChIKey: FSRLCMRWYUJTNT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea
• IUPAC传统名: 3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea
• 别名: 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA

登记号

• PubChem SID: 160969265; 99444683
• PubChem CID: 3000663

理论计算性质

JChem

• Acid pKa: 9.8136635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9345658
• LogD (pH = 7.4): 2.9329343
• Log P: 2.9345899
• 摩尔折射率: 106.9882 cm^3
• 极化性: 40.065563 Å^3
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -4.46
• 溶解度: 1.32e-02 g/l

详细说明

DrugBank - DB08212

Drug information: experimental