N-(butan-2-yl)-5,7-dimethyl-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 517218
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1nn2c(n1)nc(cc2C)C)Cc1cscc1)C
• InChI: InChI=1S/C17H21N5OS/c1-5-12(3)21(9-14-6-7-24-10-14)16(23)15-19-17-18-11(2)8-13(4)22(17)20-15/h6-8,10,12H,5,9H2,1-4H3
• InChIKey: XZXHJRYGNTWRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5,7-dimethyl-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-(sec-butyl)-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(sec-butyl)-5,7-dimethyl-N-(3-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4113476
• LogD (pH = 7.4): 3.4113476
• Log P: 3.4113476
• 摩尔折射率: 107.2886 cm^3
• 极化性: 35.37138 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.84
• LOG S: -4.13
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5