2-chloro-3-({[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 543043
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: n12c(nc(c(c1=O)CN(CCOc1c(cccc1C)C)CC)Cl)c(ccc2)C
• Canonical SMILES: CCN(Cc1c(Cl)nc2n(c1=O)cccc2C)CCOc1c(C)cccc1C
• InChI: InChI=1S/C22H26ClN3O2/c1-5-25(12-13-28-19-15(2)8-6-9-16(19)3)14-18-20(23)24-21-17(4)10-7-11-26(21)22(18)27/h6-11H,5,12-14H2,1-4H3
• InChIKey: ZEWSVMRDYVNNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-({[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-{[[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.34645
• LogD (pH = 7.4): 4.0281887
• Log P: 4.454154
• 摩尔折射率: 125.3782 cm^3
• 极化性: 43.439762 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.82
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7