N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 484627
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(C(C(=O)NCCc2nc3c(c(n2)C)CCC3)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H23N5O/c1-3-15(22-11-5-9-19-22)17(23)18-10-8-16-20-12(2)13-6-4-7-14(13)21-16/h5,9,11,15H,3-4,6-8,10H2,1-2H3,(H,18,23)
• InChIKey: LTXRTNWFUZLWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(pyrazol-1-yl)butanamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.89977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8373672
• LogD (pH = 7.4): 1.8378046
• Log P: 1.8378102
• 摩尔折射率: 99.3187 cm^3
• 极化性: 33.60883 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.8
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6