1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 455151
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-2-13-23-22(27)17-11-14-26(15-12-17)21-18-9-6-10-19(18)24-20(25-21)16-7-4-3-5-8-16/h2-5,7-8,17H,1,6,9-15H2,(H,23,27)
• InChIKey: UPQXMXIORINWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-allyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.454006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9421709
• LogD (pH = 7.4): 4.330315
• Log P: 4.338435
• 摩尔折射率: 119.5964 cm^3
• 极化性: 41.408382 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5