tert-butyl N-{2-[(1,3-thiazol-2-yl)carbamoyl]pyridin-3-yl}carbamate

• ChemBase编号: 5534
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: s1ccnc1NC(=O)c1ncccc1NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1
• InChI: InChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
• InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{2-[(1,3-thiazol-2-yl)carbamoyl]pyridin-3-yl}carbamate
• IUPAC传统名: tert-butyl N-{2-[(1,3-thiazol-2-yl)carbamoyl]pyridin-3-yl}carbamate
• 别名: TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE

登记号

• PubChem SID: 160968962; 99444373
• PubChem CID: 11809364

理论计算性质

JChem

• Acid pKa: 8.205638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4864984
• LogD (pH = 7.4): 2.4275584
• Log P: 2.4873126
• 摩尔折射率: 84.0365 cm^3
• 极化性: 31.028885 Å^3
• 极化表面积: 93.21 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: 2.34
• LOG S: -4.12
• 溶解度: 2.42e-02 g/l

详细说明

DrugBank - DB07902

Drug information: experimental