5-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 832840
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1ccc(cc1F)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23FN4OS/c1-30-16-7-8-19(20(25)11-16)23-22-18(17-5-3-4-6-21(17)28-22)9-10-29(23)14-15-12-26-24(31-2)27-13-15/h3-8,11-13,23,28H,9-10,14H2,1-2H3
• InChIKey: FYNZHURIZCJREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.26934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.817421
• LogD (pH = 7.4): 4.850098
• Log P: 4.850531
• 摩尔折射率: 123.8185 cm^3
• 极化性: 48.089905 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.7
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3