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

• ChemBase编号: 417900
• 分子式: C23H21FN4S
• 平均质量: 404.5030432
• 单一同位素质量: 404.14709591
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21FN4S/c1-29-23-25-12-15(13-26-23)14-28-11-10-19-18-4-2-3-5-20(18)27-21(19)22(28)16-6-8-17(24)9-7-16/h2-9,12-13,22,27H,10-11,14H2,1H3
• InChIKey: IQNVWTYMYPGEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.921679
• LogD (pH = 7.4): 5.0069985
• Log P: 5.008202
• 摩尔折射率: 117.3553 cm^3
• 极化性: 45.58548 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3