1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 833196
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)CC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C15H17N3O3/c1-9-12-7-11(21-14(12)17-10(2)16-9)8-18-6-4-5-13(20-3)15(18)19/h4-6,11H,7-8H2,1-3H3
• InChIKey: OWAPHDBVQGDKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methoxypyridin-2-one
• 别名: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3471268
• LogD (pH = 7.4): 1.3927766
• Log P: 1.393391
• 摩尔折射率: 79.3863 cm^3
• 极化性: 29.313307 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.84
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 3