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

• ChemBase编号: 412389
• 分子式: C28H27N5O
• 平均质量: 449.54688
• 单一同位素质量: 449.22156051
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C28H27N5O/c1-19-17-20(10-11-25(19)34-2)27-26-23(22-8-3-4-9-24(22)31-26)12-16-32(27)18-21-7-5-15-33(21)28-29-13-6-14-30-28/h3-11,13-15,17,27,31H,12,16,18H2,1-2H3
• InChIKey: UJCIPDXIDCSKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.757341
• LogD (pH = 7.4): 5.4520726
• Log P: 5.474553
• 摩尔折射率: 145.5143 cm^3
• 极化性: 52.66133 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.63
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4