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

• ChemBase编号: 574665
• 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)c1cc(CN(CC2OCCOC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccncc1)CC1OCCOC1
• InChI: InChI=1S/C22H24N4O3/c1-26(14-19-15-28-9-10-29-19)13-16-3-2-4-18(11-16)22-24-20(12-21(27)25-22)17-5-7-23-8-6-17/h2-8,11-12,19H,9-10,13-15H2,1H3,(H,24,25,27)
• InChIKey: NKZNLPLIHMBTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[(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: 9.09575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.444672
• LogD (pH = 7.4): 0.3234983
• Log P: 0.8664056
• 摩尔折射率: 111.8773 cm^3
• 极化性: 42.475403 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