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

• ChemBase编号: 856117
• 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(n[nH]1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H19N5O3/c1-22(16(24)8-13-10-19-18(26)23(2)17(13)25)11-14-9-15(21-20-14)12-6-4-3-5-7-12/h3-7,9-10H,8,11H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: KCALJJDWJSRZJR-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-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.5579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5102727
• LogD (pH = 7.4): 0.5101059
• Log P: 0.5104059
• 摩尔折射率: 96.0468 cm^3
• 极化性: 37.316082 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 1.16
• LOG S: -2.77
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5