methyl[(3-methylthiophen-2-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 703946
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(ncc(cn1)CN(Cc1c(ccs1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1sccc1C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H22N4OS/c1-13-3-8-22-15(13)12-19(2)11-14-9-17-16(18-10-14)20-4-6-21-7-5-20/h3,8-10H,4-7,11-12H2,1-2H3
• InChIKey: GMKRXUQWDOTLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylthiophen-2-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylthiophen-2-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-thienyl)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27667505
• LogD (pH = 7.4): 2.0366182
• Log P: 2.7102375
• 摩尔折射率: 91.2578 cm^3
• 极化性: 34.06275 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.47
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5