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

• ChemBase编号: 683966
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c([nH]c(=O)cc1c1ncccc1)c1ccc(CN(CC2OCCOC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccccn1)CC1OCCOC1
• InChI: InChI=1S/C22H24N4O3/c1-26(14-18-15-28-10-11-29-18)13-16-5-7-17(8-6-16)22-24-20(12-21(27)25-22)19-4-2-3-9-23-19/h2-9,12,18H,10-11,13-15H2,1H3,(H,24,25,27)
• InChIKey: XUXQNKMHUWMVCZ-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-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(pyridin-2-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(2-pyridinyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.089709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0831836
• LogD (pH = 7.4): 0.68323976
• Log P: 1.2443209
• 摩尔折射率: 111.5053 cm^3
• 极化性: 42.479847 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: 1.34
• LOG S: -3.21
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6