(4-{[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 316268
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(nc(cc1NCC1(CO)CCOCC1)N)SCc1ccc(cc1)C
• Canonical SMILES: OCC1(CCOCC1)CNc1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-2-4-15(5-3-14)11-26-18-22-16(20)10-17(23-18)21-12-19(13-24)6-8-25-9-7-19/h2-5,10,24H,6-9,11-13H2,1H3,(H3,20,21,22,23)
• InChIKey: RLHAWZASYCEQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}oxan-4-yl)methanol
• 别名: {4-[({6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}amino)methyl]tetrahydro-2H-pyran-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.063111
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0996753
• LogD (pH = 7.4): 2.4286747
• Log P: 2.842639
• 摩尔折射率: 110.1177 cm^3
• 极化性: 40.56277 Å^3
• 极化表面积: 93.29 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: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 7