6-(furan-2-yl)-2-[3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 657053
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1c([nH]c(=O)cc1c1occc1)c1cc(CN(C(c2occc2)C)C)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN(C(c1ccco1)C)C)c1ccco1
• InChI: InChI=1S/C22H21N3O3/c1-15(19-8-4-10-27-19)25(2)14-16-6-3-7-17(12-16)22-23-18(13-21(26)24-22)20-9-5-11-28-20/h3-13,15H,14H2,1-2H3,(H,23,24,26)
• InChIKey: ADSKHFQMOCMPHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.517307 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.0752945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2937072
• LogD (pH = 7.4): 2.0567544
• Log P: 2.5520108
• 摩尔折射率: 108.0592 cm^3

Provided by Chembridge

• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.82