(butan-2-yl)[(4-methyl-1H-imidazol-5-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 681398
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1[nH]cnc1C)Cc1ccsc1)C
• InChI: InChI=1S/C14H21N3S/c1-4-11(2)17(7-13-5-6-18-9-13)8-14-12(3)15-10-16-14/h5-6,9-11H,4,7-8H2,1-3H3,(H,15,16)
• InChIKey: ITUVYRWOBVVCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(4-methyl-1H-imidazol-5-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl](sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 14.055179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.095648944
• LogD (pH = 7.4): 1.7351685
• Log P: 2.6483643
• 摩尔折射率: 77.4343 cm^3
• 极化性: 29.720749 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: 3.04
• LOG S: -2.71
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6