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

• ChemBase编号: 674812
• 分子式: C17H27N3S2
• 平均质量: 337.54638
• 单一同位素质量: 337.16463988
• SMILES: n1c(csc1CN(Cc1sc(cc1)C)CCN(C)C)C(C)C
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)Cc1scc(n1)C(C)C)C
• InChI: InChI=1S/C17H27N3S2/c1-13(2)16-12-21-17(18-16)11-20(9-8-19(4)5)10-15-7-6-14(3)22-15/h6-7,12-13H,8-11H2,1-5H3
• InChIKey: YPQYJISTRKNLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0602307
• LogD (pH = 7.4): 2.6051016
• Log P: 4.323354
• 摩尔折射率: 97.5069 cm^3
• 极化性: 37.64703 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.12
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8