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

• ChemBase编号: 769494
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(ccs1)C)CN(Cc1cnc(nc1)c1ncccc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H22N4OS/c1-15-6-10-25-18(15)14-23(8-9-24-2)13-16-11-21-19(22-12-16)17-5-3-4-7-20-17/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: AQSOXNCABSXODT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.79
• 极化表面积: 51.14 Å^2
• 质子受体: 5

JChem

• 里宾斯基五规则: true
• 质子供体: 0
• LogD (pH = 5.5): 1.3699484
• LogD (pH = 7.4): 3.0629022
• Log P: 3.5010686
• 摩尔折射率: 111.7344 cm^3
• 极化性: 39.350994 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5