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

• ChemBase编号: 693903
• 分子式: C24H24N4OS
• 平均质量: 416.53856
• 单一同位素质量: 416.16708241
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1cccc(c1)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4OS/c1-29-18-7-5-6-17(12-18)23-22-20(19-8-3-4-9-21(19)27-22)10-11-28(23)15-16-13-25-24(30-2)26-14-16/h3-9,12-14,23,27H,10-11,15H2,1-2H3
• InChIKey: IFVWVCAIBBPUHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5489283
• LogD (pH = 7.4): 4.70542
• Log P: 4.707829
• 摩尔折射率: 123.6021 cm^3
• 极化性: 48.484516 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: 4.24
• LOG S: -5.43
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3