N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase编号: 435695
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CN1c2c(OCC1=O)cccn2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)24-14(4)15(13(3)21-24)9-22(5)17(25)10-23-18(26)11-27-16-7-6-8-20-19(16)23/h6-8,12H,9-11H2,1-5H3
• InChIKey: VRZRTRDABRGIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.209791
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3684299
• LogD (pH = 7.4): 0.3704794
• Log P: 0.37050557
• 摩尔折射率: 112.2224 cm^3
• 极化性: 38.246876 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.36
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5