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

• ChemBase编号: 525137
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c12C(Cn3c(ncc3)CC)(NCCc2[nH]cn1)C
• Canonical SMILES: CCc1nccn1CC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H19N5/c1-3-11-14-6-7-18(11)8-13(2)12-10(4-5-17-13)15-9-16-12/h6-7,9,17H,3-5,8H2,1-2H3,(H,15,16)
• InChIKey: XGWDCNIJWQQXIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.944951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.139734
• LogD (pH = 7.4): -0.023994831
• Log P: 0.60103434
• 摩尔折射率: 70.5028 cm^3
• 极化性: 26.997978 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.22
• LOG S: -1.48
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3