3-methyl-N-(2-{4-[(2-methylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

• ChemBase编号: 606357
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(Cc2cnc(nc2)C)CC(OCC1)CCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCC1OCCN(C1)Cc1cnc(nc1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)8-17(22)18-5-4-16-12-21(6-7-23-16)11-15-9-19-14(3)20-10-15/h8-10,16H,4-7,11-12H2,1-3H3,(H,18,22)
• InChIKey: ZVKLXTUKJWCEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{4-[(2-methylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-(2-{4-[(2-methylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• 别名: 3-methyl-N-(2-{4-[(2-methylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

理论计算性质

JChem

• Acid pKa: 15.452504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13344444
• LogD (pH = 7.4): 0.7380675
• Log P: 0.75515383
• 摩尔折射率: 91.4963 cm^3
• 极化性: 34.85852 Å^3
• 极化表面积: 67.35 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: -0.5
• LOG S: -2.4
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6