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

• ChemBase编号: 698035
• 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)NCc2nc(on2)CCOC)cn1)O
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C15H16N6O4S/c1-8-18-10(7-26-8)13-16-5-9(15(23)20-13)14(22)17-6-11-19-12(25-21-11)3-4-24-2/h5,7H,3-4,6H2,1-2H3,(H,17,22)(H,16,20,23)
• InChIKey: IEMXHMMGPNBSIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.574879
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7783552
• LogD (pH = 7.4): 1.7780776
• Log P: 1.7783588
• 摩尔折射率: 104.0129 cm^3
• 极化性: 34.717457 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