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

• ChemBase编号: 683897
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c(N2CC(N(CC2)C)CCO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5OS/c1-14-3-5-15(6-4-14)13-26-19-21-17(20)11-18(22-19)24-9-8-23(2)16(12-24)7-10-25/h3-6,11,16,25H,7-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: VRGPXOXRWHAVRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07214622
• LogD (pH = 7.4): 2.7197175
• Log P: 3.2356324
• 摩尔折射率: 111.7642 cm^3
• 极化性: 41.393265 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.6
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6