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

• ChemBase编号: 822277
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c([nH]c(=O)cc1c1cocc1)c1cc(CN(C(c2ncccc2)C)C)ccc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cocc1
• InChI: InChI=1S/C23H22N4O2/c1-16(20-8-3-4-10-24-20)27(2)14-17-6-5-7-18(12-17)23-25-21(13-22(28)26-23)19-9-11-29-15-19/h3-13,15-16H,14H2,1-2H3,(H,25,26,28)
• InChIKey: MZSBZLPYTNTCRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.049364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0358864
• LogD (pH = 7.4): 2.5967357
• Log P: 2.760974
• 摩尔折射率: 113.1868 cm^3
• 极化性: 42.75286 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.85
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6