2,3,5,6-tetramethyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)benzamide

• ChemBase编号: 844930
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2c(C)c(C)cc(c2C)C)nc2c1CCC2
• InChI: InChI=1S/C21H27N3O/c1-12-11-13(2)15(4)20(14(12)3)21(25)22-10-9-19-23-16(5)17-7-6-8-18(17)24-19/h11H,6-10H2,1-5H3,(H,22,25)
• InChIKey: GRVKMMRHGGPGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)benzamide
• 别名: 2,3,5,6-tetramethyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.769296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.521673
• LogD (pH = 7.4): 4.522008
• Log P: 4.522012
• 摩尔折射率: 102.7338 cm^3
• 极化性: 38.10926 Å^3
• 极化表面积: 54.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.46
• 极化表面积: 54.88 Å^2