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

• ChemBase编号: 321876
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H35N5O/c1-2-30-15-7-10-21(30)18-27-26(32)20-13-16-31(17-14-20)25-22-11-6-12-23(22)28-24(29-25)19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H,27,32)
• InChIKey: WIOCYEONRUITRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92670107
• LogD (pH = 7.4): 3.0594494
• Log P: 4.394023
• 摩尔折射率: 140.4126 cm^3
• 极化性: 49.815018 Å^3
• 极化表面积: 61.36 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: 4.27
• LOG S: -5.27
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5