2-(ethylsulfanyl)-5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrimidine

• ChemBase编号: 561966
• 分子式: C18H19FN4S
• 平均质量: 342.4336632
• 单一同位素质量: 342.13144585
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C18H19FN4S/c1-2-24-18-20-8-12(9-21-18)10-23-6-5-17-15(11-23)14-7-13(19)3-4-16(14)22-17/h3-4,7-9,22H,2,5-6,10-11H2,1H3
• InChIKey: HECVJAJHBDODFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrimidine
• 别名: 2-{[2-(ethylthio)pyrimidin-5-yl]methyl}-8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.985667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9682748
• LogD (pH = 7.4): 3.2433662
• Log P: 3.2482905
• 摩尔折射率: 97.9807 cm^3
• 极化性: 37.821995 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4