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

• ChemBase编号: 697444
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: n1nc(sc1CNC(=O)c1cnc(nc1)Nc1ccccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H16N6OS/c1-2-13-21-22-14(24-13)10-17-15(23)11-8-18-16(19-9-11)20-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3,(H,17,23)(H,18,19,20)
• InChIKey: FUDTZFPOKRISTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.680348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6390426
• LogD (pH = 7.4): 1.6390476
• Log P: 1.6390499
• 摩尔折射率: 93.468 cm^3
• 极化性: 34.104874 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.58
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6