5-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 728473
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H25N3O3/c1-11(2)4-3-5-13-10-18(6-7-21-13)9-12-8-16-15(20)17-14(12)19/h8,11,13H,3-7,9-10H2,1-2H3,(H2,16,17,19,20)
• InChIKey: AQUWADRQKWQFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[2-(4-methylpentyl)-4-morpholinyl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14807925
• LogD (pH = 7.4): 1.1762824
• Log P: 1.309557
• 摩尔折射率: 80.1968 cm^3
• 极化性: 31.31661 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.673205

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.36
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6