6-(2,5-dimethylfuran-3-yl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 761043
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1ccc(CN2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cc(oc1C)C
• InChI: InChI=1S/C23H27N3O3/c1-15-11-20(16(2)29-15)21-12-22(27)25-23(24-21)18-8-6-17(7-9-18)13-26-10-4-5-19(14-26)28-3/h6-9,11-12,19H,4-5,10,13-14H2,1-3H3,(H,24,25,27)
• InChIKey: CCAFCFASGCDXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.198455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46285164
• LogD (pH = 7.4): 1.2425101
• Log P: 2.142323
• 摩尔折射率: 115.3135 cm^3
• 极化性: 43.07774 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 3.17
• LOG S: -4.78
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5