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

• ChemBase编号: 321637
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c12c([nH]cn1)CCN(C2)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H22N4S/c1-2-5-19(4-1)8-13-7-14(21-11-13)9-20-6-3-15-16(10-20)18-12-17-15/h7,11-12H,1-6,8-10H2,(H,17,18)
• InChIKey: MWEBZDZXOOTJOE-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-5-ylmethyl}thiophen-3-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}thiophen-3-yl)methyl]pyrrolidine
• 别名: 5-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4976947
• LogD (pH = 7.4): 0.086350136
• Log P: 1.5933813
• 摩尔折射率: 87.917 cm^3
• 极化性: 33.468952 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4