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

• ChemBase编号: 663711
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c12C(N(Cc3cnc(nc3)NCc3ccccc3)CCc1[nH]cn2)CC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-2-18-19-17(24-14-25-19)8-9-26(18)13-16-11-22-20(23-12-16)21-10-15-6-4-3-5-7-15/h3-7,11-12,14,18H,2,8-10,13H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: ZUFYHJWNJQNLBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.990253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7802418
• LogD (pH = 7.4): 2.2006736
• Log P: 2.3771193
• 摩尔折射率: 105.378 cm^3
• 极化性: 39.286106 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.92
• LOG S: -3.38
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6