4-hydroxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 720222
• 分子式: C15H16N6O4S
• 平均质量: 376.39034
• 单一同位素质量: 376.09537402
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCc2nc(no2)COC)cn1)O
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C15H16N6O4S/c1-8-18-10(7-26-8)13-17-5-9(15(23)20-13)14(22)16-4-3-12-19-11(6-24-2)21-25-12/h5,7H,3-4,6H2,1-2H3,(H,16,22)(H,17,20,23)
• InChIKey: KJSACLQSJXVZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.593945
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7783554
• LogD (pH = 7.4): 1.7780892
• Log P: 1.7783588
• 摩尔折射率: 104.0129 cm^3
• 极化性: 34.789196 Å^3
• 极化表面积: 136.15 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: 9
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.16
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 7