1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenyl)methyl]pyrrolidine

• ChemBase编号: 587831
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12C(c3cc(CN4CCCC4)c(cc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H24N4O/c1-23-16-5-4-13(10-14(16)11-22-8-2-3-9-22)17-18-15(6-7-19-17)20-12-21-18/h4-5,10,12,17,19H,2-3,6-9,11H2,1H3,(H,20,21)
• InChIKey: UXTZQWBOZSHQKE-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}-2-methoxyphenyl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenyl)methyl]pyrrolidine
• 别名: 4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9439945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8358035
• LogD (pH = 7.4): 0.08493139
• Log P: 1.351737
• 摩尔折射率: 91.9409 cm^3
• 极化性: 35.4943 Å^3
• 极化表面积: 53.18 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: 2
• Log P: 1.14
• LOG S: -1.44
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 4