[2-({[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)ethyl]dimethylamine

• ChemBase编号: 794319
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: s1c(ccc1C)CN(Cc1cnc(nc1)COC)CCN(C)C
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C17H26N4OS/c1-14-5-6-16(23-14)12-21(8-7-20(2)3)11-15-9-18-17(13-22-4)19-10-15/h5-6,9-10H,7-8,11-13H2,1-4H3
• InChIKey: UHGXSSOAYFOXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)ethyl]dimethylamine
• IUPAC传统名: [2-({[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)ethyl]dimethylamine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79366016
• LogD (pH = 7.4): 0.8341329
• Log P: 2.5683432
• 摩尔折射率: 96.9207 cm^3
• 极化性: 37.012997 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.01
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9