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

• ChemBase编号: 580635
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1cc(CN(CCc2cnccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCCO1)CCc1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-27(11-9-17-6-3-10-24-15-17)16-18-5-2-7-19(13-18)23-25-20(14-22(28)26-23)21-8-4-12-29-21/h2-3,5-7,10,13-15,21H,4,8-9,11-12,16H2,1H3,(H,25,26,28)
• InChIKey: LEMDPIXNPLCURN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.333852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8705767
• LogD (pH = 7.4): 0.7382337
• Log P: 1.8210689
• 摩尔折射率: 115.0988 cm^3
• 极化性: 43.483303 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7