N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 570207
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H19N5O2S/c1-11(2)15-18-12(9-24-15)7-19(3)14(22)8-21-16(23)13-5-4-6-20(13)10-17-21/h4-6,9-11H,7-8H2,1-3H3
• InChIKey: ZIUKYHZUZDPLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.583098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87857044
• LogD (pH = 7.4): 0.87929976
• Log P: 0.8793091
• 摩尔折射率: 90.843 cm^3
• 极化性: 34.1706 Å^3
• 极化表面积: 70.8 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: 0.44
• LOG S: -2.09
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5