2-amino-2-methyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)propan-1-one

• ChemBase编号: 616860
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)C(N)(C)C)CC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-21(2,22)20(27)26-13-11-25(12-14-26)19-16-9-6-10-17(16)23-18(24-19)15-7-4-3-5-8-15/h3-5,7-8H,6,9-14,22H2,1-2H3
• InChIKey: BBRZQRYEMAHBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)propan-1-one
• 别名: 2-methyl-1-oxo-1-[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12265611
• LogD (pH = 7.4): 1.8672079
• Log P: 3.1302752
• 摩尔折射率: 118.2211 cm^3
• 极化性: 41.328564 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.66
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3