{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 598808
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: n1c(scc1CN(Cc1nc([nH]c1)CC1CCCC1)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H28N4S/c1-13(2)18-21-16(12-23-18)11-22(3)10-15-9-19-17(20-15)8-14-6-4-5-7-14/h9,12-14H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: WJNIBRXHUQAFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.259244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5946553
• LogD (pH = 7.4): 3.6176298
• Log P: 3.6895688
• 摩尔折射率: 95.5912 cm^3
• 极化性: 37.24044 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7