N-[1-(2,6-dimethylphenoxy)propan-2-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 832542
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1cnc2n(c1=O)cccc2)COc1c(C)cccc1C
• InChI: InChI=1S/C20H21N3O3/c1-13-7-6-8-14(2)18(13)26-12-15(3)22-19(24)16-11-21-17-9-4-5-10-23(17)20(16)25/h4-11,15H,12H2,1-3H3,(H,22,24)
• InChIKey: HPWNAOREHKKOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.672062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.62951
• LogD (pH = 7.4): 2.62951
• Log P: 2.6295102
• 摩尔折射率: 100.7757 cm^3
• 极化性: 37.601135 Å^3
• 极化表面积: 71.0 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: 2.38
• LOG S: -3.8
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5