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

• ChemBase编号: 747375
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CC(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-23-8-10-25(11-9-23)19(26)14-24-7-6-17-18(13-24)22-20(21-17)15-4-3-5-16(12-15)27-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: XGLLSUDFBDJYFF-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-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 2-(3-methoxyphenyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.1922455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7324506
• LogD (pH = 7.4): 0.26640347
• Log P: 0.441444
• 摩尔折射率: 115.6459 cm^3
• 极化性: 41.061462 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.25
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4