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

• ChemBase编号: 863452
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2n[nH]c(c2)C2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C26H30N6O/c33-26(27-16-20-15-23(31-30-20)17-9-10-17)19-11-13-32(14-12-19)25-21-7-4-8-22(21)28-24(29-25)18-5-2-1-3-6-18/h1-3,5-6,15,17,19H,4,7-14,16H2,(H,27,33)(H,30,31)
• InChIKey: BZFRNWOPACZPPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.740954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.963381
• LogD (pH = 7.4): 4.351756
• Log P: 4.359879
• 摩尔折射率: 140.5546 cm^3
• 极化性: 49.073284 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -7.47
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6