2-(2-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 716237
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]c(=O)cc(n1)COC)c1c(CN2CC(n3cncc3)CC2)cccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(C1)n1cncc1
• InChI: InChI=1S/C20H23N5O2/c1-27-13-16-10-19(26)23-20(22-16)18-5-3-2-4-15(18)11-24-8-6-17(12-24)25-9-7-21-14-25/h2-5,7,9-10,14,17H,6,8,11-13H2,1H3,(H,22,23,26)
• InChIKey: GUHVCYULKUNREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[3-(imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3H-pyrimidin-4-one
• 别名: 2-(2-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-(methoxymethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.236319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2941742
• LogD (pH = 7.4): -0.4546196
• Log P: 0.5054759
• 摩尔折射率: 105.184 cm^3
• 极化性: 39.353622 Å^3
• 极化表面积: 71.75 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: -0.12
• LOG S: -3.07
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6