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

• ChemBase编号: 543519
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1)(C)C
• InChI: InChI=1S/C24H27N5/c1-24(2,3)22-21-19(18-9-4-5-10-20(18)27-21)11-15-28(22)16-17-8-6-14-29(17)23-25-12-7-13-26-23/h4-10,12-14,22,27H,11,15-16H2,1-3H3
• InChIKey: MLIQCXMJVTXPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-tert-butyl-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-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyrrol-1-yl]pyrimidine
• 别名: 1-tert-butyl-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: 16.363363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5319374
• LogD (pH = 7.4): 4.878274
• Log P: 5.016634
• 摩尔折射率: 127.5396 cm^3
• 极化性: 46.168285 Å^3
• 极化表面积: 49.74 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: 4.65
• LOG S: -4.79
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4