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

• ChemBase编号: 859168
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(CC2OCCOC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccncc1)CC1OCCOC1
• InChI: InChI=1S/C22H24N4O3/c1-26(14-19-15-28-10-11-29-19)13-16-2-4-18(5-3-16)22-24-20(12-21(27)25-22)17-6-8-23-9-7-17/h2-9,12,19H,10-11,13-15H2,1H3,(H,24,25,27)
• InChIKey: GPOZBORLKAEZRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4715074
• LogD (pH = 7.4): 0.29711938
• Log P: 0.8630144
• 摩尔折射率: 111.8773 cm^3
• 极化性: 42.475353 Å^3
• 极化表面积: 76.05 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.03
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6