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

• ChemBase编号: 838232
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(nc([nH]c(=O)c1)c1c(CN2C(COCC2)CC)cccc1)c1c(oc(c1)C)C
• Canonical SMILES: CCC1COCCN1Cc1ccccc1c1nc(cc(=O)[nH]1)c1cc(oc1C)C
• InChI: InChI=1S/C23H27N3O3/c1-4-18-14-28-10-9-26(18)13-17-7-5-6-8-19(17)23-24-21(12-22(27)25-23)20-11-15(2)29-16(20)3/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H,24,25,27)
• InChIKey: MQAIEOBKSSXLBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.037833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98067445
• LogD (pH = 7.4): 2.5504165
• Log P: 2.719166
• 摩尔折射率: 115.0761 cm^3
• 极化性: 43.078114 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: 3.28
• LOG S: -4.87
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5