N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 532646
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1cc(n2nccc2)ccc1)C)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H19N5O3/c1-21(16(24)10-14-11-19-18(26)22(2)17(14)25)12-13-5-3-6-15(9-13)23-8-4-7-20-23/h3-9,11H,10,12H2,1-2H3,(H,19,26)
• InChIKey: BRENZFWENWHYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.558025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33890274
• LogD (pH = 7.4): 0.3386646
• Log P: 0.3389636
• 摩尔折射率: 96.0794 cm^3
• 极化性: 36.65075 Å^3
• 极化表面积: 87.54 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: 1.05
• LOG S: -2.67
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5