4-hydroxy-2-(phenoxymethyl)-N-[1-(thiophen-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 564018
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)NC(Cc2sccc2)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)COc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C19H19N3O3S/c1-13(10-15-8-5-9-26-15)21-18(23)16-11-20-17(22-19(16)24)12-25-14-6-3-2-4-7-14/h2-9,11,13H,10,12H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: OASJIRLOYMLVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(phenoxymethyl)-N-[1-(thiophen-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(phenoxymethyl)-N-[1-(thiophen-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-methyl-2-(2-thienyl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.573394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.374775
• LogD (pH = 7.4): 4.374496
• Log P: 4.3747787
• 摩尔折射率: 100.365 cm^3
• 极化性: 37.891098 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7