(2-methoxyethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 846259
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(c(ccs1)C)CN(Cc1cnc(nc1)COC)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cnc(nc1)COC
• InChI: InChI=1S/C16H23N3O2S/c1-13-4-7-22-15(13)11-19(5-6-20-2)10-14-8-17-16(12-21-3)18-9-14/h4,7-9H,5-6,10-12H2,1-3H3
• InChIKey: DVEFXJOZUAOXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl){[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16926397
• LogD (pH = 7.4): 1.8532991
• Log P: 2.2748132
• 摩尔折射率: 89.93 cm^3
• 极化性: 34.343254 Å^3
• 极化表面积: 47.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.57
• 极化表面积: 47.48 Å^2