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

• ChemBase编号: 526407
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCc2ccncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C26H29N5O/c32-26(28-16-11-19-9-14-27-15-10-19)21-12-17-31(18-13-21)25-22-7-4-8-23(22)29-24(30-25)20-5-2-1-3-6-20/h1-3,5-6,9-10,14-15,21H,4,7-8,11-13,16-18H2,(H,28,32)
• InChIKey: MUJAYHSMDBEDAF-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-[2-(pyridin-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(pyridin-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[2-(4-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.373344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8606262
• LogD (pH = 7.4): 4.3640943
• Log P: 4.373961
• 摩尔折射率: 137.6444 cm^3
• 极化性: 48.502216 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.1
• LOG S: -6.85
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6