methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 477150
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1n(ccn1)CCC)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C17H23N5/c1-4-9-21-11-8-18-17(21)13-20(3)12-15-14(2)19-16-7-5-6-10-22(15)16/h5-8,10-11H,4,9,12-13H2,1-3H3
• InChIKey: MEEOLNZIPCWTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17558938
• LogD (pH = 7.4): 1.4676416
• Log P: 1.5344934
• 摩尔折射率: 90.0118 cm^3
• 极化性: 33.95412 Å^3
• 极化表面积: 38.36 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.58
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 6