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

• ChemBase编号: 686456
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(N2CC(=O)N(CC2)CC)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: CCN1CCN(CC1=O)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H23N5OS/c1-3-22-8-9-23(11-17(22)24)16-10-15(19)20-18(21-16)25-12-14-7-5-4-6-13(14)2/h4-7,10H,3,8-9,11-12H2,1-2H3,(H2,19,20,21)
• InChIKey: AXZREJQWAHUVOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.514494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.63404
• LogD (pH = 7.4): 2.9776807
• Log P: 3.262564
• 摩尔折射率: 105.366 cm^3
• 极化性: 38.616577 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5