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

• ChemBase编号: 467993
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(sc(nn1)N)C(NC(=O)CCc1ccncc1)(C)C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)(C)C)CCc1ccncc1
• InChI: InChI=1S/C13H17N5OS/c1-13(2,11-17-18-12(14)20-11)16-10(19)4-3-9-5-7-15-8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,18)(H,16,19)
• InChIKey: CEXIBLNNHSBURF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.185338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5675957
• LogD (pH = 7.4): 0.68241626
• Log P: 0.68416363
• 摩尔折射率: 79.1803 cm^3
• 极化性: 29.371614 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.37
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5