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

• ChemBase编号: 739391
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)Cn1c(=O)[nH]c(=O)cc1)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H16FN5O3/c19-12-3-1-2-11(8-12)17-20-13-4-6-23(9-14(13)21-17)16(26)10-24-7-5-15(25)22-18(24)27/h1-3,5,7-8H,4,6,9-10H2,(H,20,21)(H,22,25,27)
• InChIKey: JPYOYBBRGDCKGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.741555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1382618
• LogD (pH = 7.4): 0.06749141
• Log P: 0.07291323
• 摩尔折射率: 104.2269 cm^3
• 极化性: 35.660454 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3