4-hydroxy-2-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 337881
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(=O)NC(c2nccs2)CC)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCC(c1nccs1)NC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-2-14(18-19-8-9-26-18)21-16(23)13-10-20-15(22-17(13)24)11-25-12-6-4-3-5-7-12/h3-10,14H,2,11H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: QTTCBEDNJPNFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.559444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5469794
• LogD (pH = 7.4): 3.5468597
• Log P: 3.5471535
• 摩尔折射率: 97.7442 cm^3
• 极化性: 37.044724 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7