N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 698981
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(CCCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)c1cnc2n(c1=O)c(C)ccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-4-17-10-5-6-11-19(17)28-14-8-13-24(3)21(26)18-15-23-20-12-7-9-16(2)25(20)22(18)27/h5-7,9-12,15H,4,8,13-14H2,1-3H3
• InChIKey: RZYQBOAEYWJRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6297905
• LogD (pH = 7.4): 2.629791
• Log P: 2.629791
• 摩尔折射率: 111.4979 cm^3
• 极化性: 41.356407 Å^3
• 极化表面积: 62.21 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: 2.47
• LOG S: -4.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7