6-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 555663
• 分子式: C24H21FN4O3
• 平均质量: 432.4469432
• 单一同位素质量: 432.15976877
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C24H21FN4O3/c1-27-19(13-20(30)28(2)24(27)32)23(31)29-12-11-15-14-7-4-6-10-18(14)26-21(15)22(29)16-8-3-5-9-17(16)25/h3-10,13,22,26H,11-12H2,1-2H3
• InChIKey: ZQELPJUGAZIQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 15.177667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5701637
• LogD (pH = 7.4): 2.570164
• Log P: 2.570164
• 摩尔折射率: 118.069 cm^3
• 极化性: 45.117615 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.62
• 极化表面积: 80.1 Å^2
• 可自由旋转的化学键: 2