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

• ChemBase编号: 454017
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(CCn2cncc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccncc1)CCn1ccnc1
• InChI: InChI=1S/C22H22N6O/c1-27(12-13-28-11-10-24-16-28)15-17-2-4-19(5-3-17)22-25-20(14-21(29)26-22)18-6-8-23-9-7-18/h2-11,14,16H,12-13,15H2,1H3,(H,25,26,29)
• InChIKey: ISQVSKOGNJZCMK-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-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}phenyl)-6-pyridin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.160461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8160849
• LogD (pH = 7.4): 0.09925303
• Log P: 0.9139472
• 摩尔折射率: 114.0296 cm^3
• 极化性: 42.62289 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