methyl[(4-methyl-1H-imidazol-5-yl)methyl][2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 617074
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(c(nc[nH]1)C)CN(CC(N1CCOCC1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CC(N1CCOCC1)C
• InChI: InChI=1S/C13H24N4O/c1-11(17-4-6-18-7-5-17)8-16(3)9-13-12(2)14-10-15-13/h10-11H,4-9H2,1-3H3,(H,14,15)
• InChIKey: WQHMIBROFLWQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl][2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl][2-(morpholin-4-yl)propyl]amine
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 14.055908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7950575
• LogD (pH = 7.4): -0.85385305
• Log P: 0.06426295
• 摩尔折射率: 73.5369 cm^3
• 极化性: 28.494444 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -0.69
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5