N-{2-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]ethyl}acetamide

• ChemBase编号: 865972
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(nc(cc1NCCNC(=O)C)N)SCc1c(C)cccc1
• Canonical SMILES: CC(=O)NCCNc1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C16H21N5OS/c1-11-5-3-4-6-13(11)10-23-16-20-14(17)9-15(21-16)19-8-7-18-12(2)22/h3-6,9H,7-8,10H2,1-2H3,(H,18,22)(H3,17,19,20,21)
• InChIKey: ZPJMAYAWKFHAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]ethyl}acetamide
• 别名: N-[2-({6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.027431
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6050527
• LogD (pH = 7.4): 1.9351879
• Log P: 2.3454852
• 摩尔折射率: 98.045 cm^3
• 极化性: 35.663364 Å^3
• 极化表面积: 92.93 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: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.19
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7