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

• ChemBase编号: 489380
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H18ClN5/c17-12-4-5-15(18-10-12)21-6-8-22(9-7-21)16-13-2-1-3-14(13)19-11-20-16/h4-5,10-11H,1-3,6-9H2
• InChIKey: LLBAOOYDIHCJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-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): 3.008794
• LogD (pH = 7.4): 3.3467107
• Log P: 3.352908
• 摩尔折射率: 89.4318 cm^3
• 极化性: 32.67298 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.88
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2