2-({5-[6-(dimethylamino)pyridin-3-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 628406
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(N(C)C)cc1)Cc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)Cn1cnc(c1c1ccc(nc1)N(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-15-11-20(29)26-18(25-15)13-28-14-24-21(16-7-5-4-6-8-16)22(28)17-9-10-19(23-12-17)27(2)3/h4-12,14H,13H2,1-3H3,(H,25,26,29)
• InChIKey: OCEZXUATEJYDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[6-(dimethylamino)pyridin-3-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({5-[6-(dimethylamino)pyridin-3-yl]-4-phenylimidazol-1-yl}methyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({5-[6-(dimethylamino)pyridin-3-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.075975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0045085
• LogD (pH = 7.4): 2.5383582
• Log P: 2.5579007
• 摩尔折射率: 114.8823 cm^3
• 极化性: 45.012787 Å^3
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.31
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5