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

• ChemBase编号: 434323
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCCn2nccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C25H30N6O/c32-25(26-13-5-15-31-16-6-14-27-31)20-11-17-30(18-12-20)24-21-9-4-10-22(21)28-23(29-24)19-7-2-1-3-8-19/h1-3,6-8,14,16,20H,4-5,9-13,15,17-18H2,(H,26,32)
• InChIKey: KDDGDPBNRNEWPH-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-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.427184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4222069
• LogD (pH = 7.4): 3.8099818
• Log P: 3.8180974
• 摩尔折射率: 148.2915 cm^3
• 极化性: 48.043694 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7