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

• ChemBase编号: 545649
• 分子式: C25H26N4OS
• 平均质量: 430.56514
• 单一同位素质量: 430.18273247
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1ccc(c(c1)C)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N4OS/c1-16-12-18(8-9-22(16)30-2)24-23-20(19-6-4-5-7-21(19)28-23)10-11-29(24)15-17-13-26-25(31-3)27-14-17/h4-9,12-14,24,28H,10-11,15H2,1-3H3
• InChIKey: YGAKHPBJFCMUGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0204997
• LogD (pH = 7.4): 5.218049
• Log P: 5.2212505
• 摩尔折射率: 128.6433 cm^3
• 极化性: 50.251743 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.16
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3