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

• ChemBase编号: 677380
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(N2CC(N(CC2)C(C)C)CC)c2c(ncn1)CCC2
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H26N4/c1-4-13-10-19(8-9-20(13)12(2)3)16-14-6-5-7-15(14)17-11-18-16/h11-13H,4-10H2,1-3H3
• InChIKey: NOGBQWMMMXMLAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24322227
• LogD (pH = 7.4): 2.1541088
• Log P: 3.1934383
• 摩尔折射率: 84.0821 cm^3
• 极化性: 31.688196 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.82
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3