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

• ChemBase编号: 454638
• 分子式: C27H25N5O
• 平均质量: 435.5203
• 单一同位素质量: 435.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H25N5O/c1-33-20-11-9-19(10-12-20)32-17-15-29-25(32)18-31-16-13-22-21-6-2-3-7-23(21)30-26(22)27(31)24-8-4-5-14-28-24/h2-12,14-15,17,27,30H,13,16,18H2,1H3
• InChIKey: UENYRYIBAQHHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(4-methoxyphenyl)-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-(4-methoxyphenyl)imidazol-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-{[1-(4-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.816514
• LogD (pH = 7.4): 4.1689034
• Log P: 4.176656
• 摩尔折射率: 138.9043 cm^3
• 极化性: 51.5761 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.46
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4