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

• ChemBase编号: 717842
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1Cc2nc([nH]c2CC1)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H18FN5O3/c1-24-18(27)12(9-21-19(24)28)8-16(26)25-6-5-14-15(10-25)23-17(22-14)11-3-2-4-13(20)7-11/h2-4,7,9H,5-6,8,10H2,1H3,(H,21,28)(H,22,23)
• InChIKey: KYNPXUCSIWQPMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.524828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09635186
• LogD (pH = 7.4): 0.11101455
• Log P: 0.11480731
• 摩尔折射率: 108.7658 cm^3
• 极化性: 37.488655 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: 1.64
• LOG S: -3.4
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3