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

• ChemBase编号: 654131
• 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)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H21N7/c1-3-15(11-21-6-1)12-27-10-8-23-19(27)16-4-2-9-26(13-16)20-17-5-7-22-18(17)24-14-25-20/h1,3,5-8,10-11,14,16H,2,4,9,12-13H2,(H,22,24,25)
• InChIKey: XEZQKGGIQNFXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5626135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20423003
• LogD (pH = 7.4): 2.0786824
• Log P: 2.379142
• 摩尔折射率: 104.8936 cm^3
• 极化性: 39.48452 Å^3
• 极化表面积: 75.52 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: 1.03
• LOG S: -1.4
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4