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

• ChemBase编号: 380744
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCOCC2)NCC1
• Canonical SMILES: O=C(N1CCOCC1)C1NCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-22(26-11-13-29-14-12-26)19-15-27(10-9-23-19)21-17-7-4-8-18(17)24-20(25-21)16-5-2-1-3-6-16/h1-3,5-6,19,23H,4,7-15H2
• InChIKey: HXGRZIMNOJTDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carbonyl)morpholine
• 别名: 4-[3-(4-morpholinylcarbonyl)-1-piperazinyl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.805206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44158825
• LogD (pH = 7.4): 2.3273613
• Log P: 2.6108587
• 摩尔折射率: 122.6083 cm^3
• 极化性: 43.130318 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3