N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 826616
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc2n(c1=O)cccc2)C)c1ccccn1
• InChI: InChI=1S/C18H18N4O3/c1-21(15(12-25-2)14-7-3-5-9-19-14)17(23)13-11-20-16-8-4-6-10-22(16)18(13)24/h3-11,15H,12H2,1-2H3
• InChIKey: MCSPHQPTVNUFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50662607
• LogD (pH = 7.4): 0.51881444
• Log P: 0.5189722
• 摩尔折射率: 93.3413 cm^3
• 极化性: 35.0418 Å^3
• 极化表面积: 75.1 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -1.31
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5