3-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridin-2-amine

• ChemBase编号: 852160
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c12C(N(Cc3c(nccc3)N)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: Nc1ncccc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H21N5/c20-19-15(7-4-9-21-19)12-24-10-8-16-18(23-13-22-16)17(24)11-14-5-2-1-3-6-14/h1-7,9,13,17H,8,10-12H2,(H2,20,21)(H,22,23)
• InChIKey: YJVMEZJPVZKGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridin-2-amine
• 别名: 3-[(4-benzyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.996245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48030227
• LogD (pH = 7.4): 1.8591472
• Log P: 2.1062555
• 摩尔折射率: 96.9133 cm^3
• 极化性: 36.426598 Å^3
• 极化表面积: 70.83 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.2
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4