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

• ChemBase编号: 740940
• 分子式: C23H20F2N4S
• 平均质量: 422.4935064
• 单一同位素质量: 422.1376741
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H20F2N4S/c1-30-23-26-11-14(12-27-23)13-29-9-8-17-16-4-2-3-5-20(16)28-21(17)22(29)18-10-15(24)6-7-19(18)25/h2-7,10-12,22,28H,8-9,13H2,1H3
• InChIKey: DEQNDSQAMDMTTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.133896
• LogD (pH = 7.4): 5.150686
• Log P: 5.150904
• 摩尔折射率: 117.5717 cm^3
• 极化性: 45.217163 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: 4.61
• LOG S: -6.11
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3