N-(2,2-dimethyloxan-4-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide

• ChemBase编号: 227895
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(cc(n1)C)C)NCCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-11-9-12(2)19-15(18-11)17-7-5-14(21)20-13-6-8-22-16(3,4)10-13/h9,13H,5-8,10H2,1-4H3,(H,20,21)(H,17,18,19)
• InChIKey: VWXUWBTZKVHJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide

登记号

• PubChem SID: 164283805
• PubChem CID: 71755014

理论计算性质

• Acid pKa: 15.297914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08314603
• LogD (pH = 7.4): 0.25146315
• Log P: 0.25410724
• 摩尔折射率: 87.0805 cm^3
• 极化性: 32.808598 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds