N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 741528
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(=O)n2c(ncc1C(=O)NCC1ON=C(C1)CC)cccc2C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H18N4O3/c1-3-11-7-12(23-19-11)8-18-15(21)13-9-17-14-6-4-5-10(2)20(14)16(13)22/h4-6,9,12H,3,7-8H2,1-2H3,(H,18,21)
• InChIKey: LEDLTAATKYCRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7595177
• LogD (pH = 7.4): 0.76488656
• Log P: 0.7649556
• 摩尔折射率: 86.5086 cm^3
• 极化性: 31.89518 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.29
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 4