2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 714609
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H22N4O3/c1-3-12-16-8(2)9(14(21)18-12)6-13(20)17-10-4-5-15-7-11(10)19/h10-11,15,19H,3-7H2,1-2H3,(H,17,20)(H,16,18,21)/t10-,11-/m1/s1
• InChIKey: HNANVSWBTQIZPO-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.983112
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.863364
• LogD (pH = 7.4): -3.6578417
• Log P: -2.401533
• 摩尔折射率: 78.3916 cm^3
• 极化性: 30.155624 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.24
• LOG S: -1.6
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4