6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 311990
• 分子式: C12H13N3OS
• 平均质量: 247.31612
• 单一同位素质量: 247.07793305
• SMILES: n1c([nH]c(=O)cc1N)SCc1c(C)cccc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)SCc1ccccc1C
• InChI: InChI=1S/C12H13N3OS/c1-8-4-2-3-5-9(8)7-17-12-14-10(13)6-11(16)15-12/h2-6H,7H2,1H3,(H3,13,14,15,16)
• InChIKey: JCGSUAADGPAKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}-3H-pyrimidin-4-one
• 别名: 6-amino-2-[(2-methylbenzyl)thio]-4(3H)-pyrimidinone

登记号

• CAS号: 166751-33-3
• MDL号: MFCD20503025

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4972212
• LogD (pH = 7.4): 2.4755132
• Log P: 2.4977539
• 摩尔折射率: 79.908 cm^3
• 极化性: 26.49011 Å^3
• 极化表面积: 67.48 Å^2