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

• ChemBase编号: 434791
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CCN1CCN(CC1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C21H29N5O2/c1-24-11-13-25(14-12-24)9-8-20(27)26-10-7-18-19(15-26)23-21(22-18)16-3-5-17(28-2)6-4-16/h3-6H,7-15H2,1-2H3,(H,22,23)
• InChIKey: JXVDYNLOJNLLJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.478674
• LogD (pH = 7.4): -0.5081778
• Log P: 0.6784567
• 摩尔折射率: 120.3453 cm^3
• 极化性: 42.978966 Å^3
• 极化表面积: 64.7 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: 0.93
• LOG S: -2.79
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5