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

• ChemBase编号: 422645
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(N1CCN(CC1)C)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(25-11-9-24(2)10-12-25)21(27)26-8-7-18-19(14-26)23-20(22-18)16-5-4-6-17(13-16)28-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,22,23)
• InChIKey: DUCBPAYAWFZPJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.34839
• LogD (pH = 7.4): 0.5470663
• Log P: 1.0102082
• 摩尔折射率: 120.1398 cm^3
• 极化性: 42.982185 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
• Acid pKa: 11.679207
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5