[(2-methoxypyrimidin-5-yl)methyl](methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine

• ChemBase编号: 693629
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(ncc(cn1)CN(CCSc1ccc(cc1)C)C)OC
• Canonical SMILES: COc1ncc(cn1)CN(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C16H21N3OS/c1-13-4-6-15(7-5-13)21-9-8-19(2)12-14-10-17-16(20-3)18-11-14/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: KBRGELUNYOIFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl](methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• 别名: N-[(2-methoxypyrimidin-5-yl)methyl]-N-methyl-2-[(4-methylphenyl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0014958
• LogD (pH = 7.4): 2.7106566
• Log P: 3.195921
• 摩尔折射率: 89.7665 cm^3
• 极化性: 34.360603 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.38
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7