4-(2-methylpyrrolidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine

• ChemBase编号: 437108
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2C(CCC2)C)CC1
• Canonical SMILES: CC1CCCN1C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-17-7-6-14-28(17)24(29)19-12-15-27(16-13-19)23-20-10-5-11-21(20)25-22(26-23)18-8-3-2-4-9-18/h2-4,8-9,17,19H,5-7,10-16H2,1H3
• InChIKey: MPJCNEMILCZASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyrrolidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-(2-methylpyrrolidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[(2-methylpyrrolidin-1-yl)carbonyl]piperidin-1-yl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2326264
• LogD (pH = 7.4): 4.620624
• Log P: 4.628742
• 摩尔折射率: 127.2902 cm^3
• 极化性: 44.601997 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3