2,6-dimethyl-5-{2-[2-(4-methylpentyl)morpholin-4-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 369595
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C18H29N3O3/c1-12(2)6-5-7-15-11-21(8-9-24-15)17(22)10-16-13(3)19-14(4)20-18(16)23/h12,15H,5-11H2,1-4H3,(H,19,20,23)
• InChIKey: XUSGCJUCZBSZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[2-(4-methylpentyl)morpholin-4-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[2-(4-methylpentyl)morpholin-4-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-[2-(4-methylpentyl)-4-morpholinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1945055
• LogD (pH = 7.4): 1.1887851
• Log P: 1.1945977
• 摩尔折射率: 93.7768 cm^3
• 极化性: 36.03521 Å^3
• 极化表面积: 71.0 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: 2.81
• LOG S: -4.05
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6