N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6-(dimethylamino)pyridine-3-carboxamide

• ChemBase编号: 330353
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cnc(N(C)C)cc1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc(nc1)N(C)C)(C)C
• InChI: InChI=1S/C13H18N6OS/c1-13(2,11-17-18-12(14)21-11)16-10(20)8-5-6-9(15-7-8)19(3)4/h5-7H,1-4H3,(H2,14,18)(H,16,20)
• InChIKey: XSSYIJVLYAESLQ-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]-6-(dimethylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.971762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8598376
• LogD (pH = 7.4): 0.96047163
• Log P: 0.961931
• 摩尔折射率: 85.27 cm^3
• 极化性: 30.324553 Å^3
• 极化表面积: 97.03 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: 2
• Log P: 1.45
• LOG S: -2.67
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4