N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 321096
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H24N4O3/c1-12-11-13(2)19(15(21)17-12)9-6-16-14(20)5-8-18-7-3-4-10-22-18/h11H,3-10H2,1-2H3,(H,16,20)
• InChIKey: ATKJHSUSHWCDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.709689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7961276
• LogD (pH = 7.4): -0.7953559
• Log P: -0.795346
• 摩尔折射率: 84.2863 cm^3
• 极化性: 32.05845 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.0
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6