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

• ChemBase编号: 580856
• 分子式: C16H16N6OS2
• 平均质量: 372.46784
• 单一同位素质量: 372.08270116
• SMILES: s1c(nnc1C)SCCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H16N6OS2/c1-11-21-22-16(25-11)24-8-7-17-14(23)12-9-18-15(19-10-12)20-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,17,23)(H,18,19,20)
• InChIKey: HCFHAQFTHLLHHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9953691
• LogD (pH = 7.4): 1.995375
• Log P: 1.9953771
• 摩尔折射率: 101.4259 cm^3
• 极化性: 37.188496 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.66
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7