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

• ChemBase编号: 650757
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1ccc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1cnc2n(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C20H21N3O2/c1-14(2)23(13-16-9-7-15(3)8-10-16)20(25)17-12-21-18-6-4-5-11-22(18)19(17)24/h4-12,14H,13H2,1-3H3
• InChIKey: OAKVDWWFHHECTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7769957
• LogD (pH = 7.4): 2.7769964
• Log P: 2.7769964
• 摩尔折射率: 99.4402 cm^3
• 极化性: 36.991943 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.85
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3