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

• ChemBase编号: 560396
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4OS/c1-29-23-24-12-15(13-25-23)14-27-10-9-19-18-7-2-3-8-20(18)26-21(19)22(27)16-5-4-6-17(28)11-16/h2-8,11-13,22,26,28H,9-10,14H2,1H3
• InChIKey: YAEFBUXBARGXLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4665856
• LogD (pH = 7.4): 4.5561547
• Log P: 4.561935
• 摩尔折射率: 119.1198 cm^3
• 极化性: 46.564373 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.23
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3