N-{1-[(3-{4-oxo-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}phenyl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 564239
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN2CC(NC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C20H24N4O2/c1-13(25)21-16-8-9-24(12-16)11-14-4-2-5-15(10-14)19-22-18-7-3-6-17(18)20(26)23-19/h2,4-5,10,16H,3,6-9,11-12H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: UGTYMCXGGSANLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-{4-oxo-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}phenyl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(3-{4-oxo-3H,5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}phenyl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[3-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)benzyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.049169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4614862
• LogD (pH = 7.4): 0.28052694
• Log P: 0.6220345
• 摩尔折射率: 101.4211 cm^3
• 极化性: 38.33579 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4