2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 643413
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)Cc1c(C)nc([nH]c1=O)C)C1CCN(CC1)C
• InChI: InChI=1S/C18H30N4O3/c1-13-16(18(24)20-14(2)19-13)12-17(23)22(8-5-11-25-4)15-6-9-21(3)10-7-15/h15H,5-12H2,1-4H3,(H,19,20,24)
• InChIKey: XYTLFXINJRXWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.286153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9497144
• LogD (pH = 7.4): -2.1977067
• Log P: -1.3890778
• 摩尔折射率: 98.7679 cm^3
• 极化性: 37.564255 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7