4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase编号: 356646
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(N2CC(C(=O)O)NCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C12H16N4O2/c17-12(18)10-6-16(5-4-13-10)11-8-2-1-3-9(8)14-7-15-11/h7,10,13H,1-6H2,(H,17,18)
• InChIKey: MCMXHPQKLFBPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Log P: -1.6976223
• 摩尔折射率: 66.5071 cm^3
• 极化性: 24.88353 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 1.2716082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9500825
• LogD (pH = 7.4): -1.6952152

Provided by Chembridge

• Log P: -0.04
• LOG S: -3.05
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2