({4-[(dimethylamino)methyl]phenyl}methyl)(1H-imidazol-4-ylmethyl)methylamine

• ChemBase编号: 463153
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: n1c(c[nH]c1)CN(Cc1ccc(CN(C)C)cc1)C
• Canonical SMILES: CN(Cc1nc[nH]c1)Cc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C15H22N4/c1-18(2)9-13-4-6-14(7-5-13)10-19(3)11-15-8-16-12-17-15/h4-8,12H,9-11H2,1-3H3,(H,16,17)
• InChIKey: SHEKZYSLWWBMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]phenyl}methyl)(1H-imidazol-4-ylmethyl)methylamine
• IUPAC传统名: ({4-[(dimethylamino)methyl]phenyl}methyl)(1H-imidazol-4-ylmethyl)methylamine
• 别名: 1-{4-[(dimethylamino)methyl]phenyl}-N-(1H-imidazol-4-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.908682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1708143
• LogD (pH = 7.4): -0.2068901
• Log P: 1.5435144
• 摩尔折射率: 80.1886 cm^3
• 极化性: 30.858717 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.23
• LOG S: -1.13
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6