1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 457354
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC=C)CCC1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-2-13-23-22(27)17-10-7-14-26(15-17)21-18-11-6-12-19(18)24-20(25-21)16-8-4-3-5-9-16/h2-5,8-9,17H,1,6-7,10-15H2,(H,23,27)
• InChIKey: QKALGMWSJOIKHY-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-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.471628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0919814
• LogD (pH = 7.4): 4.4763737
• Log P: 4.4843745
• 摩尔折射率: 119.4424 cm^3
• 极化性: 41.408367 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: 4.15
• LOG S: -5.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5