6-ethyl-2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 355849
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN(Cc2n3c(nc2)cccc3)C)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-3-18-12-21(28)25-22(24-18)17-8-6-7-16(11-17)14-26(2)15-19-13-23-20-9-4-5-10-27(19)20/h4-13H,3,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: VSPMIJOSCQSZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-ethyl-2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-ethyl-2-(3-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.092185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12624522
• LogD (pH = 7.4): 1.9090061
• Log P: 2.2099814
• 摩尔折射率: 113.2745 cm^3
• 极化性: 41.930077 Å^3
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6