1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 436602
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CN(CCOC)C)C2
• Canonical SMILES: COCCN(CC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-22(9-10-25-2)12-17(24)23-8-7-15-16(11-23)21-18(20-15)13-3-5-14(19)6-4-13/h3-6H,7-12H2,1-2H3,(H,20,21)
• InChIKey: BLBZTDIPCKEBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 11.736888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6374118
• LogD (pH = 7.4): 1.0889099
• Log P: 1.3090649
• 摩尔折射率: 108.9809 cm^3
• 极化性: 38.545517 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.86
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6