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

• ChemBase编号: 726368
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H27N3O3/c1-11(2)5-4-6-13-9-19(7-8-22-13)10-14-12(3)17-16(21)18-15(14)20/h11,13H,4-10H2,1-3H3,(H2,17,18,20,21)
• InChIKey: MLXHMMAKONCRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{[2-(4-methylpentyl)-4-morpholinyl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.941666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13495745
• LogD (pH = 7.4): 1.3191648
• Log P: 1.5116296
• 摩尔折射率: 86.0159 cm^3
• 极化性: 33.1526 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.97
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6