6-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 400931
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C16H18N6O4/c1-9-12(13(20-16(24)19-9)11-4-3-5-17-8-11)14(23)18-6-7-25-15-10(2)21-26-22-15/h3-5,8,13H,6-7H2,1-2H3,(H,18,23)(H2,19,20,24)
• InChIKey: SHBVWWCSESTVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.234352
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4018455
• LogD (pH = 7.4): -1.3388367
• Log P: -1.3379494
• 摩尔折射率: 92.306 cm^3
• 极化性: 34.046223 Å^3
• 极化表面积: 131.27 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: 7
• 质子供体: 3
• Log P: -0.05
• LOG S: -1.78
• 极化表面积: 131.27 Å^2
• 可自由旋转的化学键: 6