N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase编号: 694109
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12n(nc(n1)CC(=O)NC(c1nc(c(s1)C)C)CC)c(cc(n2)C)C
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cc1nc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C17H22N6OS/c1-6-13(16-19-11(4)12(5)25-16)20-15(24)8-14-21-17-18-9(2)7-10(3)23(17)22-14/h7,13H,6,8H2,1-5H3,(H,20,24)
• InChIKey: QRJULZXVGWOYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.649202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9031405
• LogD (pH = 7.4): 2.903649
• Log P: 2.903658
• 摩尔折射率: 108.8472 cm^3
• 极化性: 36.397503 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.18
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5