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

• ChemBase编号: 572898
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN(CCOC)C)ccc1
• Canonical SMILES: COCCN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cccnc1)C
• InChI: InChI=1S/C20H22N4O2/c1-24(9-10-26-2)14-15-5-3-6-16(11-15)20-22-18(12-19(25)23-20)17-7-4-8-21-13-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,22,23,25)
• InChIKey: PPXAMIKOOWEVIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.129327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4773335
• LogD (pH = 7.4): 0.28129318
• Log P: 0.98945636
• 摩尔折射率: 103.1326 cm^3
• 极化性: 38.828415 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: 1.48
• LOG S: -3.02
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7