N-benzyl-N-(3-hydroxy-2-methylpropyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 736562
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-15(14-25)12-23(13-17-8-4-3-5-9-17)20(26)18-11-22-19-10-6-7-16(2)24(19)21(18)27/h3-11,15,25H,12-14H2,1-2H3
• InChIKey: UQEFYIXCQPLUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.439425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5414453
• LogD (pH = 7.4): 1.541446
• Log P: 1.541446
• 摩尔折射率: 106.6248 cm^3
• 极化性: 39.53244 Å^3
• 极化表面积: 73.21 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: 1.29
• LOG S: -2.96
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 6