5-[2-(4-methylpentyl)morpholine-4-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 481235
• 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(nc1)C(C)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C18H29N3O3/c1-12(2)6-5-7-14-11-21(8-9-24-14)18(23)15-10-19-16(13(3)4)20-17(15)22/h10,12-14H,5-9,11H2,1-4H3,(H,19,20,22)
• InChIKey: SALREHYFICFIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methylpentyl)morpholine-4-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-isopropyl-5-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.952241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3032746
• LogD (pH = 7.4): 2.2927897
• Log P: 2.303413
• 摩尔折射率: 92.6099 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: 1.64
• LOG S: -3.05
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6