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

• ChemBase编号: 578732
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n1nc(sc1CNC(=O)c1cnc(nc1)CC)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C12H15N5OS/c1-3-9-13-5-8(6-14-9)12(18)15-7-11-17-16-10(4-2)19-11/h5-6H,3-4,7H2,1-2H3,(H,15,18)
• InChIKey: HURYDWIYTBVUOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.856243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49513566
• LogD (pH = 7.4): 0.49514836
• Log P: 0.49514994
• 摩尔折射率: 74.2871 cm^3
• 极化性: 27.016216 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.66
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5