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

• ChemBase编号: 393459
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)Cc1c(=O)[nH]c(=O)[nH]c1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H17N5O3/c24-15(8-12-9-19-18(26)22-17(12)25)23-7-6-13-14(10-23)21-16(20-13)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,20,21)(H2,19,22,25,26)
• InChIKey: ITXOYDUABYELGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-2-{2-phenyl-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-(2-oxo-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-oxo-2-(2-phenyl-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: 9.669797
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48731658
• LogD (pH = 7.4): -0.25787643
• Log P: -0.2515707
• 摩尔折射率: 103.6527 cm^3
• 极化性: 35.931473 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.56
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3