2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase编号: 363503
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C19H23N3O2/c1-12(15-8-7-14-5-3-4-6-16(14)9-15)21-18(23)10-17-11-20-13(2)22-19(17)24/h7-9,11-12H,3-6,10H2,1-2H3,(H,21,23)(H,20,22,24)
• InChIKey: RCEVAOFUAOGCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• 别名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.235162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.020718
• LogD (pH = 7.4): 2.0152502
• Log P: 2.0208292
• 摩尔折射率: 93.2057 cm^3
• 极化性: 35.553883 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.61
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4