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

• ChemBase编号: 433551
• 分子式: C12H22N4
• 平均质量: 222.32988
• 单一同位素质量: 222.18444672
• SMILES: c12C(NCCc2[nH]cn1)(CN(CC)CC)C
• Canonical SMILES: CCN(CC1(C)NCCc2c1nc[nH]2)CC
• InChI: InChI=1S/C12H22N4/c1-4-16(5-2)8-12(3)11-10(6-7-15-12)13-9-14-11/h9,15H,4-8H2,1-3H3,(H,13,14)
• InChIKey: WXQTXMCDQNWCMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.68643
• LogD (pH = 7.4): -0.7742827
• Log P: 0.6027673
• 摩尔折射率: 67.011 cm^3
• 极化性: 25.96222 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -0.7
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4