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

• ChemBase编号: 564062
• 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(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H21N7/c1-2-7-21-16(5-1)13-27-11-9-23-19(27)15-4-3-10-26(12-15)20-17-6-8-22-18(17)24-14-25-20/h1-2,5-9,11,14-15H,3-4,10,12-13H2,(H,22,24,25)
• InChIKey: QHIIOOALGVLANQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.051171064
• LogD (pH = 7.4): 2.1636314
• Log P: 2.460614
• 摩尔折射率: 104.3714 cm^3
• 极化性: 39.485405 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