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

• ChemBase编号: 558119
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCC(=O)N(C)C
• InChI: InChI=1S/C23H29N5O2/c1-27(2)20(29)14-24-23(30)17-10-7-13-28(15-17)22-18-11-6-12-19(18)25-21(26-22)16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H,24,30)
• InChIKey: MARHETHDZYFZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetamide
• 别名: N-[2-(dimethylamino)-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: 12.886435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5641108
• LogD (pH = 7.4): 2.948959
• Log P: 2.9569674
• 摩尔折射率: 127.9799 cm^3
• 极化性: 44.6905 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.8
• LOG S: -3.71
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5