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

• ChemBase编号: 504058
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: c12C(NCCc2[nH]cn1)(Cc1cnccc1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C13H16N4/c1-13(7-10-3-2-5-14-8-10)12-11(4-6-17-13)15-9-16-12/h2-3,5,8-9,17H,4,6-7H2,1H3,(H,15,16)
• InChIKey: ORXFLTUIEKSQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7495441
• LogD (pH = 7.4): -0.18741341
• Log P: 0.6659688
• 摩尔折射率: 66.7054 cm^3
• 极化性: 25.683725 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