N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 514175
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: C(=O)(NC(C(=O)NCCc1nc(cc(n1)O)O)(C)C)c1sccc1
• Canonical SMILES: Oc1cc(O)nc(n1)CCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H18N4O4S/c1-15(2,19-13(22)9-4-3-7-24-9)14(23)16-6-5-10-17-11(20)8-12(21)18-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,23)(H,19,22)(H2,17,18,20,21)
• InChIKey: WNNGNGGEZHJTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.489918
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8092235
• LogD (pH = 7.4): 1.8091897
• Log P: 1.809224
• 摩尔折射率: 89.0095 cm^3
• 极化性: 33.260395 Å^3
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.35
• LOG S: -2.9
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 6