4-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}morpholine

• ChemBase编号: 834770
• 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)CCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCN1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-24-16-4-2-3-15(13-16)19-20-17-5-6-23(14-18(17)21-19)8-7-22-9-11-25-12-10-22/h2-4,13H,5-12,14H2,1H3,(H,20,21)
• InChIKey: DNRHSGJWBNCKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}morpholine
• 别名: 2-(3-methoxyphenyl)-5-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1705133
• LogD (pH = 7.4): 0.75970167
• Log P: 1.2760757
• 摩尔折射率: 108.9892 cm^3
• 极化性: 38.706074 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.15
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 5