3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 455608
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H20N6O3/c1-21-14(10-13(20-21)12-4-2-5-17-11-12)19-15(23)18-6-8-22-7-3-9-25-16(22)24/h2,4-5,10-11H,3,6-9H2,1H3,(H2,18,19,23)
• InChIKey: IRHSFDKPENQYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.266178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16865478
• LogD (pH = 7.4): 0.18666953
• Log P: 0.18690583
• 摩尔折射率: 102.0687 cm^3
• 极化性: 35.38108 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.44
• LOG S: -2.09
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5