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

• ChemBase编号: 761196
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c12C(N(Cc3n(c4ncccn4)ccc3)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1N(CCc2c1nc[nH]2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H22N6/c1-2-6-17(7-3-1)14-20-21-19(25-16-26-21)9-13-27(20)15-18-8-4-12-28(18)22-23-10-5-11-24-22/h1-8,10-12,16,20H,9,13-15H2,(H,25,26)
• InChIKey: PVHQRGLWAGSWAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1010394
• LogD (pH = 7.4): 3.109952
• Log P: 3.1951919
• 摩尔折射率: 120.2965 cm^3
• 极化性: 41.71108 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5