N-cyclopentyl-2-{4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 471122
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CC(=O)NC2CCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1c(C)nc([nH]c1=O)C)NC1CCCC1
• InChI: InChI=1S/C19H28N4O4/c1-12-16(19(26)21-13(2)20-12)10-18(25)23-7-8-27-11-15(23)9-17(24)22-14-5-3-4-6-14/h14-15H,3-11H2,1-2H3,(H,22,24)(H,20,21,26)
• InChIKey: WWEPPTNWEFJLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-cyclopentyl-2-{4-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8191126
• LogD (pH = 7.4): -0.82483894
• Log P: -0.81902635
• 摩尔折射率: 100.0687 cm^3
• 极化性: 38.409855 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.48
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5