1-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-imidazole

• ChemBase编号: 371114
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H18N4/c1-19-9-7-17-16(19)11-20-8-6-15-13(10-20)12-4-2-3-5-14(12)18-15/h2-5,7,9,18H,6,8,10-11H2,1H3
• InChIKey: ITZYNGIJOVMQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}imidazole
• 别名: 2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91421413
• LogD (pH = 7.4): 1.6172308
• Log P: 1.6474384
• 摩尔折射率: 80.7758 cm^3
• 极化性: 31.824787 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.79
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2