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

• ChemBase编号: 600095
• 分子式: C28H25N5
• 平均质量: 431.5316
• 单一同位素质量: 431.21099583
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H25N5/c1-19-8-2-3-9-21(19)28-30-16-20(17-31-28)18-33-15-13-23-22-10-4-5-11-24(22)32-26(23)27(33)25-12-6-7-14-29-25/h2-12,14,16-17,27,32H,13,15,18H2,1H3
• InChIKey: JDPKVBWPJLYYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrimidine
• 别名: 2-{[2-(2-methylphenyl)-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): 5.313365
• LogD (pH = 7.4): 5.406966
• Log P: 5.408301
• 摩尔折射率: 142.2823 cm^3
• 极化性: 52.2757 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.33
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4