N,2,3-trimethyl-5-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 523178
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)c(C)c(s2)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H20N6O2S/c1-9(2)21-8-18-19-13(21)7-20(5)14(23)12-6-17-16-22(15(12)24)10(3)11(4)25-16/h6,8-9H,7H2,1-5H3
• InChIKey: UVZMVZLTTCSZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-5-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2,3-trimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2,3-trimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.78
• LOG S: -2.47
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 100.2247 cm^3
• 极化性: 36.31609 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31138137
• LogD (pH = 7.4): 0.3114923
• Log P: 0.3114937