5-methyl-1-{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: 523868
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17N7O3/c1-9-6-23(16(26)21-15(9)25)8-13(24)22-3-2-11-12(7-22)20-14(19-11)10-4-17-18-5-10/h4-6H,2-3,7-8H2,1H3,(H,17,18)(H,19,20)(H,21,25,26)
• InChIKey: NJCKUKPSQVZZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{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: 5-methyl-1-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{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: 9.9691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4797608
• LogD (pH = 7.4): -1.3727846
• Log P: -1.3700542
• 摩尔折射率: 102.055 cm^3
• 极化性: 34.659184 Å^3
• 极化表面积: 127.08 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: 3
• Log P: -0.66
• LOG S: -2.54
• 极化表面积: 132.53 Å^2
• 可自由旋转的化学键: 3