5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 607279
• 分子式: C23H23N5S
• 平均质量: 401.52722
• 单一同位素质量: 401.16741676
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N5S/c1-15-6-5-9-20(26-15)22-21-18(17-7-3-4-8-19(17)27-21)10-11-28(22)14-16-12-24-23(29-2)25-13-16/h3-9,12-13,22,27H,10-11,14H2,1-2H3
• InChIKey: YSERMIGEOLSAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 1-(6-methyl-2-pyridinyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9619813
• LogD (pH = 7.4): 4.01218
• Log P: 4.0128593
• 摩尔折射率: 119.1264 cm^3
• 极化性: 46.83599 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.33
• LOG S: -5.74
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3