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

• ChemBase编号: 747967
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(CCn2cncc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1)CCn1ccnc1
• InChI: InChI=1S/C22H22N6O/c1-27(11-12-28-10-9-24-16-28)15-17-4-6-18(7-5-17)22-25-20(13-21(29)26-22)19-3-2-8-23-14-19/h2-10,13-14,16H,11-12,15H2,1H3,(H,25,26,29)
• InChIKey: LPGCHQRSYVRMAZ-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-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}phenyl)-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.15986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8155801
• LogD (pH = 7.4): 0.09928173
• Log P: 0.9136662
• 摩尔折射率: 114.0296 cm^3
• 极化性: 42.62361 Å^3
• 极化表面积: 75.41 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: 1.37
• LOG S: -3.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7