N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 406549
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)nnsc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1csnn1)C)C
• InChI: InChI=1S/C13H16N4OS/c1-9-4-5-14-11(6-9)7-10(2)17(3)13(18)12-8-19-16-15-12/h4-6,8,10H,7H2,1-3H3
• InChIKey: WOSFJFHHXJCTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,2,3-thiadiazole-4-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.803848
• LogD (pH = 7.4): 1.9979095
• Log P: 2.001108
• 摩尔折射率: 74.9487 cm^3
• 极化性: 27.96688 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -1.2
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4