N-butyl-N-[(5-methylthiophen-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 466127
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1sc(cc1)C)CCCC)C(C)C)ncn2
• Canonical SMILES: CCCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H25N5OS/c1-5-6-9-23(11-15-8-7-14(4)26-15)18(25)16-10-17(13(2)3)24-19(22-16)20-12-21-24/h7-8,10,12-13H,5-6,9,11H2,1-4H3
• InChIKey: NXBUUNHCAZNJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-7-isopropyl-N-[(5-methylthiophen-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-butyl-7-isopropyl-N-[(5-methyl-2-thienyl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5905657
• LogD (pH = 7.4): 4.590566
• Log P: 4.590566
• 摩尔折射率: 116.6824 cm^3
• 极化性: 39.036804 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 7