1-(1,2-oxazol-3-ylmethyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 837946
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2nocc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2nocc2)c2c(n1)CCC2
• InChI: InChI=1S/C21H23N5O/c1-2-5-16(6-3-1)20-22-19-8-4-7-18(19)21(23-20)26-12-10-25(11-13-26)15-17-9-14-27-24-17/h1-3,5-6,9,14H,4,7-8,10-13,15H2
• InChIKey: VEJDEEBHHUIIKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3222003
• LogD (pH = 7.4): 4.2570176
• Log P: 4.2814126
• 摩尔折射率: 116.9154 cm^3
• 极化性: 40.16621 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.64
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4