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

• ChemBase编号: 334185
• 分子式: C22H21N5S
• 平均质量: 387.50064
• 单一同位素质量: 387.1517667
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N5S/c1-28-22-24-12-15(13-25-22)14-27-11-9-17-16-6-2-3-7-18(16)26-20(17)21(27)19-8-4-5-10-23-19/h2-8,10,12-13,21,26H,9,11,14H2,1H3
• InChIKey: QXAGOTGBEAFFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.858491
• LogD (pH = 7.4): 3.8811917
• Log P: 3.881489
• 摩尔折射率: 114.5349 cm^3
• 极化性: 45.06895 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: 2.83
• LOG S: -5.19
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3