N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 604668
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)Cc1cnc2n(c1)ncn2)Cc1sccc1C)C
• InChI: InChI=1S/C17H21N5OS/c1-12(2)8-21(10-15-13(3)4-5-24-15)16(23)6-14-7-18-17-19-11-20-22(17)9-14/h4-5,7,9,11-12H,6,8,10H2,1-3H3
• InChIKey: PSFBJBHCTZPAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8857884
• LogD (pH = 7.4): 2.8857894
• Log P: 2.8857894
• 摩尔折射率: 106.816 cm^3
• 极化性: 35.638763 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 1.97
• LOG S: -2.9
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5