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

• ChemBase编号: 651192
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1cc(CN(Cc2occc2)CC=C)ccc1
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCCO1
• InChI: InChI=1S/C23H25N3O3/c1-2-10-26(16-19-8-4-11-28-19)15-17-6-3-7-18(13-17)23-24-20(14-22(27)25-23)21-9-5-12-29-21/h2-4,6-8,11,13-14,21H,1,5,9-10,12,15-16H2,(H,24,25,27)
• InChIKey: GGMMXYGFFNTACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenyl)-6-(oxolan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenyl)-6-(oxolan-2-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[allyl(2-furylmethyl)amino]methyl}phenyl)-6-(tetrahydrofuran-2-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.063899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0893462
• LogD (pH = 7.4): 2.7123926
• Log P: 2.91833
• 摩尔折射率: 114.0543 cm^3
• 极化性: 42.919342 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.02
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 8