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

• ChemBase编号: 831005
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN(C(c2ncccc2)COC)C)cc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccc(cc1)c1nc(CCC)cc(=O)[nH]1)C
• InChI: InChI=1S/C23H28N4O2/c1-4-7-19-14-22(28)26-23(25-19)18-11-9-17(10-12-18)15-27(2)21(16-29-3)20-8-5-6-13-24-20/h5-6,8-14,21H,4,7,15-16H2,1-3H3,(H,25,26,28)
• InChIKey: SBKIVOLPUNTTJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8028065
• LogD (pH = 7.4): 3.0834136
• Log P: 3.2089043
• 摩尔折射率: 116.2293 cm^3
• 极化性: 44.28918 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9