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

• ChemBase编号: 844014
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1c(n2cncc2)nccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C16H16N6O3/c1-21-15(24)12(9-20-16(21)25)7-13(23)19-8-11-3-2-4-18-14(11)22-6-5-17-10-22/h2-6,9-10H,7-8H2,1H3,(H,19,23)(H,20,25)
• InChIKey: FRBUBRZESJFQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.55923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2816057
• LogD (pH = 7.4): -0.8547492
• Log P: -0.83058137
• 摩尔折射率: 98.926 cm^3
• 极化性: 33.316235 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.25
• 极化表面积: 114.67 Å^2
• 可自由旋转的化学键: 5