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

• ChemBase编号: 497815
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC(=O)N)CC1
• Canonical SMILES: NC(=O)CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c22-18(27)13-23-21(28)15-9-11-26(12-10-15)20-16-7-4-8-17(16)24-19(25-20)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,22,27)(H,23,28)
• InChIKey: SJBULFBIVKOTKB-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-4-yl)formamido]acetamide
• IUPAC传统名: 2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.780758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9432496
• LogD (pH = 7.4): 2.331728
• Log P: 2.339854
• 摩尔折射率: 118.3405 cm^3
• 极化性: 41.009705 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: 1.66
• LOG S: -3.82
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5