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

• ChemBase编号: 668796
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2c([nH]nc2C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H30N6O/c1-16-21(17(2)30-29-16)14-26-25(32)19-10-7-13-31(15-19)24-20-11-6-12-22(20)27-23(28-24)18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-15H2,1-2H3,(H,26,32)(H,29,30)
• InChIKey: FWAVDTDJIQMTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.838437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7483604
• LogD (pH = 7.4): 4.1357217
• Log P: 4.1437607
• 摩尔折射率: 138.3209 cm^3
• 极化性: 47.880527 Å^3
• 极化表面积: 86.8 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: 3.84
• LOG S: -6.6
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5