2-[2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 551319
• 分子式: C27H23N5O
• 平均质量: 433.50442
• 单一同位素质量: 433.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C27H23N5O/c1-17-23(31-26(29-17)18-9-3-2-4-10-18)27(33)32-16-14-20-19-11-5-6-12-21(19)30-24(20)25(32)22-13-7-8-15-28-22/h2-13,15,25,30H,14,16H2,1H3,(H,29,31)
• InChIKey: HMLNXOLTAPMLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 10.540792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3346686
• LogD (pH = 7.4): 4.345881
• Log P: 4.346304
• 摩尔折射率: 138.3289 cm^3
• 极化性: 50.341125 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -7.7
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3