2,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-4-carboxamide

• ChemBase编号: 656810
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: s1c(nnc1C)SCCCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C13H17N5OS2/c1-8-7-11(16-9(2)15-8)12(19)14-5-4-6-20-13-18-17-10(3)21-13/h7H,4-6H2,1-3H3,(H,14,19)
• InChIKey: VAKYECDDPIJYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.115427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99116355
• LogD (pH = 7.4): 0.99128026
• Log P: 0.9912818
• 摩尔折射率: 86.549 cm^3
• 极化性: 31.856638 Å^3
• 极化表面积: 80.66 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: 1
• Log P: 1.44
• LOG S: -2.79
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6