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

• ChemBase编号: 777085
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(CC2CCOCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1)CC1CCOCC1
• InChI: InChI=1S/C23H26N4O2/c1-27(16-18-8-11-29-12-9-18)15-17-4-6-19(7-5-17)23-25-21(13-22(28)26-23)20-3-2-10-24-14-20/h2-7,10,13-14,18H,8-9,11-12,15-16H2,1H3,(H,25,26,28)
• InChIKey: QBRCGPYXBJEOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.865483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6012181
• LogD (pH = 7.4): -0.33108464
• Log P: 0.8880246
• 摩尔折射率: 115.3826 cm^3
• 极化性: 43.62615 Å^3
• 极化表面积: 66.82 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: 1.62
• LOG S: -3.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6