3-{1-methyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 727813
• 分子式: C20H22N6S
• 平均质量: 378.49388
• 单一同位素质量: 378.16266573
• SMILES: c12c(nc([nH]2)c2sc(cc2)CN2CCCCC2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(s1)CN1CCCCC1)c1cccnc1
• InChI: InChI=1S/C20H22N6S/c1-25-20-18(17(24-25)14-6-5-9-21-12-14)22-19(23-20)16-8-7-15(27-16)13-26-10-3-2-4-11-26/h5-9,12H,2-4,10-11,13H2,1H3,(H,22,23)
• InChIKey: YRSFCXPIXOFRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 3-{1-methyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 1-methyl-5-[5-(1-piperidinylmethyl)-2-thienyl]-3-(3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.873412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056418005
• LogD (pH = 7.4): 1.5948894
• Log P: 1.9651815
• 摩尔折射率: 129.1416 cm^3
• 极化性: 43.411304 Å^3
• 极化表面积: 62.63 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: 4.05
• LOG S: -4.41
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4