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

• ChemBase编号: 536073
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN(CCn2cncc2)C)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCn1cncc1)C
• InChI: InChI=1S/C19H23N5O2/c1-23(9-10-24-8-7-20-14-24)12-15-3-5-16(6-4-15)19-21-17(13-26-2)11-18(25)22-19/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,22,25)
• InChIKey: KIVBPBITJYRROE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.17026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0958934
• LogD (pH = 7.4): -0.18313041
• Log P: 0.63650507
• 摩尔折射率: 102.6174 cm^3
• 极化性: 38.239456 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: 0.42
• LOG S: -2.14
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8