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

• ChemBase编号: 857709
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(C(=O)NC(C)C)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(C(=O)NC(C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)20-19(24)13(3)23-9-8-16-17(11-23)22-18(21-16)14-6-5-7-15(10-14)25-4/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: FIPLULFUHNFANE-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]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-isopropyl-2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.191767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82695866
• LogD (pH = 7.4): 1.6787261
• Log P: 1.7127956
• 摩尔折射率: 108.3604 cm^3
• 极化性: 38.42223 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.97
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5