methyl 4-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)benzoate

• ChemBase编号: 713244
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H22N4O2/c1-25-19(24)14-5-7-15(8-6-14)22-9-11-23(12-10-22)18-16-3-2-4-17(16)20-13-21-18/h5-8,13H,2-4,9-12H2,1H3
• InChIKey: PJFWLDYFISXHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)benzoate
• 别名: methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0636253
• LogD (pH = 7.4): 3.369779
• Log P: 3.375555
• 摩尔折射率: 98.4957 cm^3
• 极化性: 36.110825 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4