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

• ChemBase编号: 775443
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)5-4-6-14-10-19(7-8-24-14)15(21)11-20-9-13(3)16(22)18-17(20)23/h9,12,14H,4-8,10-11H2,1-3H3,(H,18,22,23)
• InChIKey: YAEAYXZGTKLKBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2236369
• LogD (pH = 7.4): 1.2225769
• Log P: 1.2236505
• 摩尔折射率: 89.2922 cm^3
• 极化性: 34.716167 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.13
• LOG S: -3.48
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6