N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 376058
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12n(c(cc(n1)C(=O)N(CCSc1ccc(cc1)C)C)C(C)C)ncn2
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C19H23N5OS/c1-13(2)17-11-16(22-19-20-12-21-24(17)19)18(25)23(4)9-10-26-15-7-5-14(3)6-8-15/h5-8,11-13H,9-10H2,1-4H3
• InChIKey: GLRDZPCGSZIAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Log P: 3.667126
• 摩尔折射率: 118.3423 cm^3
• 极化性: 39.733322 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6671252
• LogD (pH = 7.4): 3.667126

Provided by Chembridge

• Log P: 3.33
• LOG S: -4.74
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0