N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 404224
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1cc(SC)ccc1)C)C(C)C)ncn2
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C18H21N5OS/c1-12(2)16-9-15(21-18-19-11-20-23(16)18)17(24)22(3)10-13-6-5-7-14(8-13)25-4/h5-9,11-12H,10H2,1-4H3
• InChIKey: GAOTUFAWTZKERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-methyl-N-[3-(methylthio)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3361416
• LogD (pH = 7.4): 3.336142
• Log P: 3.336142
• 摩尔折射率: 113.6215 cm^3
• 极化性: 37.96589 Å^3

Provided by Chembridge

• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.12