{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}methanamine

• ChemBase编号: 442846
• 分子式: C12H22N4O
• 平均质量: 238.32928
• 单一同位素质量: 238.17936134
• SMILES: c1([nH]c(nc1C)CC)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C12H22N4O/c1-3-12-14-9(2)11(15-12)8-16-4-5-17-10(6-13)7-16/h10H,3-8,13H2,1-2H3,(H,14,15)
• InChIKey: ZTTOIXVRHZVGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]morpholin-2-yl}methanamine
• 别名: ({4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 14.463379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5607853
• LogD (pH = 7.4): -2.4095483
• Log P: -0.28457275
• 摩尔折射率: 67.7866 cm^3
• 极化性: 26.575481 Å^3
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.04
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 4