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

• ChemBase编号: 860755
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2n(ccc2)c2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)n1cccc1CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H21N7/c1-3-16(13-21-6-1)27-8-2-4-17(27)14-25-9-11-26(12-10-25)20-18-5-7-22-19(18)23-15-24-20/h1-8,13,15H,9-12,14H2,(H,22,23,24)
• InChIKey: AQQTUDPLMJEEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20322804
• LogD (pH = 7.4): 2.1084182
• Log P: 2.4539008
• 摩尔折射率: 116.6392 cm^3
• 极化性: 40.91787 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.08
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4