6-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-3-yl]-2-ethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 564326
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc([nH]c(=O)c1)CC)C1CN(C(=O)C2Cc3c(OC2)cccc3)CCC1
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCCN(C1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-2-19-22-17(11-20(25)23-19)15-7-5-9-24(12-15)21(26)16-10-14-6-3-4-8-18(14)27-13-16/h3-4,6,8,11,15-16H,2,5,7,9-10,12-13H2,1H3,(H,22,23,25)
• InChIKey: WVPUQQQABLAOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-3-yl]-2-ethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-3-yl]-2-ethyl-3H-pyrimidin-4-one
• 别名: 6-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)piperidin-3-yl]-2-ethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.256848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.69452
• LogD (pH = 7.4): 1.6892948
• Log P: 1.694604
• 摩尔折射率: 103.3626 cm^3
• 极化性: 39.350563 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3