3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 694397
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C1(=O)N(CCNc2nc(cc(n2)C)C2CCC2)CCCO1
• Canonical SMILES: Cc1nc(NCCN2CCCOC2=O)nc(c1)C1CCC1
• InChI: InChI=1S/C15H22N4O2/c1-11-10-13(12-4-2-5-12)18-14(17-11)16-6-8-19-7-3-9-21-15(19)20/h10,12H,2-9H2,1H3,(H,16,17,18)
• InChIKey: ZHKSZGIWHRQBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one
• 别名: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 15.5078535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3549259
• LogD (pH = 7.4): 1.4404595
• Log P: 1.4416696
• 摩尔折射率: 80.8556 cm^3
• 极化性: 30.251963 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5