{2,2-dimethyl-3-[4-(4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}dimethylamine

• ChemBase编号: 435429
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c12C(N(CC(CN(C)C)(C)C)CCc1[nH]cn2)c1ccc(cc1)C
• Canonical SMILES: CN(CC(CN1CCc2c(C1c1ccc(cc1)C)nc[nH]2)(C)C)C
• InChI: InChI=1S/C20H30N4/c1-15-6-8-16(9-7-15)19-18-17(21-14-22-18)10-11-24(19)13-20(2,3)12-23(4)5/h6-9,14,19H,10-13H2,1-5H3,(H,21,22)
• InChIKey: SMTNSLAAEMRSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,2-dimethyl-3-[4-(4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}dimethylamine
• IUPAC传统名: {2,2-dimethyl-3-[4-(4-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}dimethylamine
• 别名: N,N,2,2-tetramethyl-3-[4-(4-methylphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 12.939438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2176524
• LogD (pH = 7.4): 0.7467137
• Log P: 3.1089628
• 摩尔折射率: 101.3737 cm^3
• 极化性: 39.191902 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.77
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5