1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]pyrrolidine

• ChemBase编号: 647651
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c12C(c3scc(c3)CN3CCCC3)NCCc2[nH]cn1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H20N4S/c1-2-6-19(5-1)8-11-7-13(20-9-11)15-14-12(3-4-16-15)17-10-18-14/h7,9-10,15-16H,1-6,8H2,(H,17,18)
• InChIKey: OXPZSHHIGFIZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]pyrrolidine
• 别名: 4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.933963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.589226
• LogD (pH = 7.4): 0.093517885
• Log P: 1.4222897
• 摩尔折射率: 82.3676 cm^3
• 极化性: 31.62652 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.23
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3