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

• ChemBase编号: 503879
• 分子式: C28H25N5O
• 平均质量: 447.531
• 单一同位素质量: 447.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H25N5O/c1-34-21-11-9-20(10-12-21)28-30-16-19(17-31-28)18-33-15-13-23-22-6-2-3-7-24(22)32-26(23)27(33)25-8-4-5-14-29-25/h2-12,14,16-17,27,32H,13,15,18H2,1H3
• InChIKey: FLXHYZGEOPMCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrimidine
• 别名: 2-{[2-(4-methoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6169524
• LogD (pH = 7.4): 4.711067
• Log P: 4.7124095
• 摩尔折射率: 143.7043 cm^3
• 极化性: 52.98023 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.78
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4