5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 674997
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nc(C)cc(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-13-8-18(25)22-17(21-13)10-20-19(26)16-9-15(27-23-16)12-24(2)11-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: QICMSUFJOQVVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7861508
• LogD (pH = 7.4): 0.60829866
• Log P: 0.7781467
• 摩尔折射率: 102.7456 cm^3
• 极化性: 37.839867 Å^3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 7