5-(2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 403534
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2c([nH]c3c2cc(cc3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H19FN4O2/c1-10-13(19(26)22-11(2)21-10)8-18(25)24-6-5-17-15(9-24)14-7-12(20)3-4-16(14)23-17/h3-4,7,23H,5-6,8-9H2,1-2H3,(H,21,22,26)
• InChIKey: FOOFYNHOOXGGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.55031204
• LogD (pH = 7.4): 0.54458827
• Log P: 0.55040085
• 摩尔折射率: 96.6209 cm^3
• 极化性: 36.891277 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2