N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 732927
• 分子式: C14H13N5O2S2
• 平均质量: 347.41532
• 单一同位素质量: 347.05106668
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2csc(n2)c2cccs2)nc(c1)O
• InChI: InChI=1S/C14H13N5O2S2/c15-10-6-12(20)19-11(18-10)3-4-16-13(21)8-7-23-14(17-8)9-2-1-5-22-9/h1-2,5-7H,3-4H2,(H,16,21)(H3,15,18,19,20)
• InChIKey: HADLNYIATHEWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071131
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2975101
• LogD (pH = 7.4): 2.297822
• Log P: 2.297835
• 摩尔折射率: 99.6563 cm^3
• 极化性: 33.239433 Å^3
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.47
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 5