3-(pyrrolidine-1-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 631831
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H20N6O/c22-15(20-6-1-2-7-20)12-9-21(8-5-16-12)14-11-3-4-17-13(11)18-10-19-14/h3-4,10,12,16H,1-2,5-9H2,(H,17,18,19)
• InChIKey: MSTTXQBGLHHGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidine-1-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 3-(pyrrolidine-1-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7178886
• LogD (pH = 7.4): 0.14114283
• Log P: 0.41867912
• 摩尔折射率: 84.2454 cm^3
• 极化性: 32.07795 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.57
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2