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

• ChemBase编号: 584233
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(=O)NC)CCC1
• Canonical SMILES: CNC(=O)CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-23-19(28)13-24-22(29)16-9-6-12-27(14-16)21-17-10-5-11-18(17)25-20(26-21)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,23,28)(H,24,29)
• InChIKey: VQKNLZGLXGVRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetamide
• IUPAC传统名: N-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetamide
• 别名: N-[2-(methylamino)-2-oxoethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.846589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3285832
• LogD (pH = 7.4): 2.713373
• Log P: 2.7213805
• 摩尔折射率: 123.0832 cm^3
• 极化性: 42.849842 Å^3
• 极化表面积: 87.22 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: 1.74
• LOG S: -3.56
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5