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

• ChemBase编号: 506395
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: c12C(Cc3ncccc3)(NCCc2[nH]cn1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C13H16N4/c1-13(8-10-4-2-3-6-14-10)12-11(5-7-17-13)15-9-16-12/h2-4,6,9,17H,5,7-8H2,1H3,(H,15,16)
• InChIKey: UXQHSRYNCBBUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6000558
• LogD (pH = 7.4): -0.03958323
• Log P: 0.69579214
• 摩尔折射率: 66.1276 cm^3
• 极化性: 25.6844 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: 0.64
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2