3-{2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 626661
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1c(nc(cc1NCCN1C(=O)OCCC1)N)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1nc(NCCN2CCCOC2=O)cc(n1)N
• InChI: InChI=1S/C18H23N5O2S/c1-13-3-5-14(6-4-13)12-26-17-21-15(19)11-16(22-17)20-7-9-23-8-2-10-25-18(23)24/h3-6,11H,2,7-10,12H2,1H3,(H3,19,20,21,22)
• InChIKey: MTBIPRONUNUPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• 别名: 3-[2-({6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 19.862642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.336448
• LogD (pH = 7.4): 2.6665802
• Log P: 3.0768871
• 摩尔折射率: 107.4617 cm^3
• 极化性: 39.32269 Å^3
• 极化表面积: 93.37 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: 2
• Log P: 2.89
• LOG S: -4.39
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7