3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 794817
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(c(nns1)C)CN(CCC(=O)Nc1cnccc1)C
• Canonical SMILES: CN(Cc1snnc1C)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C13H17N5OS/c1-10-12(20-17-16-10)9-18(2)7-5-13(19)15-11-4-3-6-14-8-11/h3-4,6,8H,5,7,9H2,1-2H3,(H,15,19)
• InChIKey: IMMIVNXYKDSWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.672902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1949606
• LogD (pH = 7.4): 0.41258457
• Log P: 0.6988153
• 摩尔折射率: 80.1787 cm^3
• 极化性: 29.675135 Å^3
• 极化表面积: 71.01 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: 0.81
• LOG S: -2.02
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6