{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 758848
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)CCc1scnc1C
• InChI: InChI=1S/C17H26N4S/c1-13-16(22-12-19-13)7-8-21(2)11-15-10-18-17(20-15)9-14-5-3-4-6-14/h10,12,14H,3-9,11H2,1-2H3,(H,18,20)
• InChIKey: XHHHAEUHCPAPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 13.259414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66688323
• LogD (pH = 7.4): 2.2824664
• Log P: 2.7939808
• 摩尔折射率: 91.7123 cm^3
• 极化性: 35.318283 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: 2.2
• LOG S: -2.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7