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

• ChemBase编号: 668664
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12C(N(Cc3n(c4ncccn4)ccc3)CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCC1N(CCc2c1nc[nH]2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C19H24N6/c1-2-3-7-17-18-16(22-14-23-18)8-12-24(17)13-15-6-4-11-25(15)19-20-9-5-10-21-19/h4-6,9-11,14,17H,2-3,7-8,12-13H2,1H3,(H,22,23)
• InChIKey: CXKNXNILAMVSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-butyl-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-butyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrrol-1-yl]pyrimidine
• 别名: 4-butyl-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: 13.000314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7469391
• LogD (pH = 7.4): 2.8468373
• Log P: 2.950525
• 摩尔折射率: 109.4035 cm^3
• 极化性: 37.711365 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6