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

• ChemBase编号: 706787
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H28N4O2/c1-3-16-6-4-7-17(14-16)25-22(28)11-10-21(27)23-13-12-20-24-15(2)18-8-5-9-19(18)26-20/h4,6-7,14H,3,5,8-13H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: JCQWCISNIATKCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9982548
• LogD (pH = 7.4): 2.9985895
• Log P: 2.9985938
• 摩尔折射率: 110.7113 cm^3
• 极化性: 41.597126 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8