2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 528131
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(C(=O)N1CCCC1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(20(25)23-9-3-4-10-23)24-11-8-17-18(13-24)22-19(21-17)15-6-5-7-16(12-15)26-2/h5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,21,22)
• InChIKey: HLWALHSFYNNIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(3-methoxyphenyl)-5-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.19206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5732996
• LogD (pH = 7.4): 1.5245745
• Log P: 1.5688862
• 摩尔折射率: 111.6307 cm^3
• 极化性: 39.534702 Å^3
• 极化表面积: 61.46 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: 2.48
• LOG S: -3.9
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4