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

• ChemBase编号: 530680
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)CC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C14H18N4/c1-2-13-14-12(16-10-17-14)6-8-18(13)9-11-5-3-4-7-15-11/h3-5,7,10,13H,2,6,8-9H2,1H3,(H,16,17)
• InChIKey: RVESXZIXLXRJKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.104184784
• LogD (pH = 7.4): 1.1628395
• Log P: 1.2883918
• 摩尔折射率: 71.2822 cm^3
• 极化性: 27.603956 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3