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

• ChemBase编号: 313519
• 分子式: C20H28N6S
• 平均质量: 384.54152
• 单一同位素质量: 384.20961593
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1sc(cc1)CN1CCCCC1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C20H28N6S/c1-24-11-7-15(8-12-24)26-20-17(13-21-26)22-19(23-20)18-6-5-16(27-18)14-25-9-3-2-4-10-25/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,22,23)
• InChIKey: LNVZUSJZBVYQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.281862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.907158
• LogD (pH = 7.4): -0.7041439
• Log P: 1.4268616
• 摩尔折射率: 131.9854 cm^3
• 极化性: 43.33874 Å^3
• 极化表面积: 52.98 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: 3.49
• LOG S: -3.97
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4