(1H-imidazol-4-ylmethyl)(methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine

• ChemBase编号: 342996
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: n1c(c[nH]c1)CN(CCSc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1nc[nH]c1)CCSc1ccc(cc1)C
• InChI: InChI=1S/C14H19N3S/c1-12-3-5-14(6-4-12)18-8-7-17(2)10-13-9-15-11-16-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,16)
• InChIKey: RBLVNRWPWPDWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)(methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• 别名: (1H-imidazol-4-ylmethyl)methyl{2-[(4-methylphenyl)thio]ethyl}amine

理论计算性质

JChem

• Acid pKa: 12.908788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.87923986
• LogD (pH = 7.4): 2.2885873
• Log P: 2.5613184
• 摩尔折射率: 79.1256 cm^3
• 极化性: 30.452229 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.5
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6