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

• ChemBase编号: 423018
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(Cc2n(ccn2)CC)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-9-8-21-18(25)13-24(2)12-15-6-5-7-16(10-15)20-22-17(14-27-3)11-19(26)23-20/h5-11H,4,12-14H2,1-3H3,(H,22,23,26)
• InChIKey: JWRKKNBOHQCXEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.056244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21711726
• LogD (pH = 7.4): 1.2571017
• Log P: 1.3444301
• 摩尔折射率: 107.2166 cm^3
• 极化性: 40.0774 Å^3
• 极化表面积: 71.75 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: 0.56
• LOG S: -2.36
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8