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

• ChemBase编号: 514092
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2nnc(o2)CC)CC)cn1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1csc(n1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H18N6O3S/c1-4-12-20-21-13(25-12)7-22(5-2)16(24)10-6-17-14(19-15(10)23)11-8-26-9(3)18-11/h6,8H,4-5,7H2,1-3H3,(H,17,19,23)
• InChIKey: QEGTTZLENJAAOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.578167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8405662
• LogD (pH = 7.4): 1.8402898
• Log P: 1.8405697
• 摩尔折射率: 107.2581 cm^3
• 极化性: 35.789715 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.39
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6