dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino}ethyl)amine

• ChemBase编号: 399116
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2c(ccs2)C)CCN(C)C)cc1
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1ccc(cc1)c1n[nH]nn1)C
• InChI: InChI=1S/C18H24N6S/c1-14-8-11-25-17(14)13-24(10-9-23(2)3)12-15-4-6-16(7-5-15)18-19-21-22-20-18/h4-8,11H,9-10,12-13H2,1-3H3,(H,19,20,21,22)
• InChIKey: YHORMMZAUDLYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-[4-(2H-tetrazol-5-yl)benzyl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 7.548453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59187007
• LogD (pH = 7.4): 2.1130576
• Log P: 2.3628726
• 摩尔折射率: 116.5257 cm^3
• 极化性: 39.757793 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.99
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8