N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 650126
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O4/c1-11-6-13(26-21-11)7-12-9-25-10-15(12)20-17(23)14-8-19-16-4-2-3-5-22(16)18(14)24/h2-6,8,12,15H,7,9-10H2,1H3,(H,20,23)/t12-,15+/m1/s1
• InChIKey: PWOWORXKUQGOTL-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.722269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23903093
• LogD (pH = 7.4): -0.23902729
• Log P: -0.2390254
• 摩尔折射率: 94.5098 cm^3
• 极化性: 34.865063 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.43
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4