N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methylacetamide

• ChemBase编号: 755536
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)Cc1c(C)nc([nH]c1=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-11-16(18(23)20-12(2)19-11)10-17(22)21(3)15-8-13-6-4-5-7-14(13)9-15/h4-7,15H,8-10H2,1-3H3,(H,19,20,23)
• InChIKey: HSTWMLQSTWZOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9659706
• LogD (pH = 7.4): 0.9602529
• Log P: 0.9660656
• 摩尔折射率: 89.7553 cm^3
• 极化性: 33.86879 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3