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

• ChemBase编号: 714288
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN(Cc2cnccc2)CC)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1cccnc1)CC
• InChI: InChI=1S/C21H24N4O2/c1-3-25(14-17-5-4-10-22-12-17)13-16-6-8-18(9-7-16)21-23-19(15-27-2)11-20(26)24-21/h4-12H,3,13-15H2,1-2H3,(H,23,24,26)
• InChIKey: PDHNUHWHYOEQEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6924608
• LogD (pH = 7.4): 1.0740452
• Log P: 1.6534786
• 摩尔折射率: 107.8812 cm^3
• 极化性: 40.60267 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.6
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8