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

• ChemBase编号: 758592
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: s1c(ccc1C)CN(Cc1cnc(nc1)OC)CCN(C)C
• Canonical SMILES: COc1ncc(cn1)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C16H24N4OS/c1-13-5-6-15(22-13)12-20(8-7-19(2)3)11-14-9-17-16(21-4)18-10-14/h5-6,9-10H,7-8,11-12H2,1-4H3
• InChIKey: KGLPVCRWRSLQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(2-methoxypyrimidin-5-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2-methoxypyrimidin-5-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(2-methoxypyrimidin-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): -0.47708535
• LogD (pH = 7.4): 1.0794967
• Log P: 2.8141067
• 摩尔折射率: 92.2521 cm^3
• 极化性: 35.168064 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.79
• LOG S: -2.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8