N-cyclobutyl-2-{4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 336663
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(CC(=O)NC2CCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1cc(C)c(=O)[nH]c1=O)NC1CCC1
• InChI: InChI=1S/C17H24N4O5/c1-11-8-20(17(25)19-16(11)24)9-15(23)21-5-6-26-10-13(21)7-14(22)18-12-3-2-4-12/h8,12-13H,2-7,9-10H2,1H3,(H,18,22)(H,19,24,25)
• InChIKey: UGZDZWMLDDHIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-{4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-cyclobutyl-2-{4-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-cyclobutyl-2-{4-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.001403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.234556
• LogD (pH = 7.4): -1.235616
• Log P: -1.2345423
• 摩尔折射率: 90.9831 cm^3
• 极化性: 35.291595 Å^3
• 极化表面积: 108.05 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: -0.98
• LOG S: -2.33
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 5