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

• ChemBase编号: 351322
• 分子式: C27H25N5
• 平均质量: 419.5209
• 单一同位素质量: 419.21099583
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1n(c2cc(ccc2)C)ccn1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H25N5/c1-19-7-6-8-20(17-19)32-16-14-29-25(32)18-31-15-12-22-21-9-2-3-10-23(21)30-26(22)27(31)24-11-4-5-13-28-24/h2-11,13-14,16-17,27,30H,12,15,18H2,1H3
• InChIKey: SUOCUKWYVUKXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4860735
• LogD (pH = 7.4): 4.8399534
• Log P: 4.8477488
• 摩尔折射率: 137.4823 cm^3
• 极化性: 50.871628 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.15
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4