2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 706394
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H21N5O2/c1-13-17(19(26)22-14(2)21-13)11-18(25)23(3)12-15-5-7-16(8-6-15)24-10-4-9-20-24/h4-10H,11-12H2,1-3H3,(H,21,22,26)
• InChIKey: FUSJZNWDSJJFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6634063
• LogD (pH = 7.4): 0.65775377
• Log P: 0.6635673
• 摩尔折射率: 100.3822 cm^3
• 极化性: 37.99066 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.72
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5