2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetamide

• ChemBase编号: 850947
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c22-18(27)12-23-21(28)15-8-5-11-26(13-15)20-16-9-4-10-17(16)24-19(25-20)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H2,22,27)(H,23,28)
• InChIKey: NOTWOFPGSLUKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetamide
• IUPAC传统名: 2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.80618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0930572
• LogD (pH = 7.4): 2.4777865
• Log P: 2.4857938
• 摩尔折射率: 118.1865 cm^3
• 极化性: 41.009693 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.67
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5