6-methyl-5-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 524884
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17N7O3/c1-8-10(15(25)22-16(26)19-8)4-13(24)23-3-2-11-12(7-23)21-14(20-11)9-5-17-18-6-9/h5-6H,2-4,7H2,1H3,(H,17,18)(H,20,21)(H2,19,22,25,26)
• InChIKey: LYJGJTPUVQZCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.909726
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8550254
• LogD (pH = 7.4): -1.7482136
• Log P: -1.745314
• 摩尔折射率: 103.1592 cm^3
• 极化性: 34.659184 Å^3
• 极化表面积: 135.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.04
• LOG S: -3.13
• 极化表面积: 143.39 Å^2
• 可自由旋转的化学键: 3