1-[4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 853220
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(N2CCN(C(=O)C)CC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: CC(=O)N1CCN(CC1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H23N5OS/c1-13-5-3-4-6-15(13)12-25-18-20-16(19)11-17(21-18)23-9-7-22(8-10-23)14(2)24/h3-6,11H,7-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: JKOADAJKGJQIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]ethanone
• 别名: 6-(4-acetylpiperazin-1-yl)-2-[(2-methylbenzyl)thio]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3662652
• LogD (pH = 7.4): 2.7120166
• Log P: 3.032902
• 摩尔折射率: 105.2075 cm^3
• 极化性: 38.616756 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4