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

• ChemBase编号: 465983
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1cc(CN(C2CCOCC2)C)ccc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C1CCOCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-23(18-7-10-26-11-8-18)14-15-4-3-5-16(12-15)20-21-17(6-9-25-2)13-19(24)22-20/h3-5,12-13,18H,6-11,14H2,1-2H3,(H,21,22,24)
• InChIKey: ITOWFIQHKNLOHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.839146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2335825
• LogD (pH = 7.4): -0.84267396
• Log P: 0.35064718
• 摩尔折射率: 104.0178 cm^3
• 极化性: 39.23976 Å^3
• 极化表面积: 63.16 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: 0.04
• LOG S: -3.15
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7