2-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase编号: 644761
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H25N5/c1-3-27-14-12-24-21(27)15-28-13-11-18-17-8-4-5-9-19(17)26-22(18)23(28)20-10-6-7-16(2)25-20/h4-10,12,14,23,26H,3,11,13,15H2,1-2H3
• InChIKey: CHUONTFNGGQIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{2-[(1-ethylimidazol-2-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5916648
• LogD (pH = 7.4): 3.1469488
• Log P: 3.1645467
• 摩尔折射率: 111.6843 cm^3
• 极化性: 44.13575 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: 2.95
• LOG S: -4.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3