1-methyl-4-[1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]piperazine

• ChemBase编号: 673271
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C18H28N6/c1-14(23-11-9-22(2)10-12-23)15-4-7-24(8-5-15)18-16-3-6-19-17(16)20-13-21-18/h3,6,13-15H,4-5,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: PLPKUKCCQSOYHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.574808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8138082
• LogD (pH = 7.4): -0.2732742
• Log P: 1.9695624
• 摩尔折射率: 99.2415 cm^3
• 极化性: 37.922203 Å^3
• 极化表面积: 51.29 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.4
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 3