1-tert-butyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 611026
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1)c1nn2c(n1)nccc2
• InChI: InChI=1S/C21H22N6O/c1-21(2,3)17-16-14(13-7-4-5-8-15(13)23-16)9-12-26(17)19(28)18-24-20-22-10-6-11-27(20)25-18/h4-8,10-11,17,23H,9,12H2,1-3H3
• InChIKey: LBBABDPCHNKMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-tert-butyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-tert-butyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.278491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8085773
• LogD (pH = 7.4): 3.8085773
• Log P: 3.8085773
• 摩尔折射率: 118.8363 cm^3
• 极化性: 41.31508 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.5
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2