1-methyl-5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 777226
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c1-22-9-12(16(24)21-18(22)26)17(25)23-8-7-13-14(10-23)20-15(19-13)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,19,20)(H,21,24,26)
• InChIKey: VAYYNXIBZCDQCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.975383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19629297
• LogD (pH = 7.4): 0.024202146
• Log P: 0.03947107
• 摩尔折射率: 104.0002 cm^3
• 极化性: 35.931473 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.65
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2