2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylazepane

• ChemBase编号: 629780
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C1N(C)CCCCC1)C2
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C21H28N4O2/c1-24-12-5-3-4-6-19(24)21(26)25-13-11-17-18(14-25)23-20(22-17)15-7-9-16(27-2)10-8-15/h7-10,19H,3-6,11-14H2,1-2H3,(H,22,23)
• InChIKey: VVRJABBYRFPCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylazepane
• IUPAC传统名: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylazepane
• 别名: 2-(4-methoxyphenyl)-5-[(1-methylazepan-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7153423
• LogD (pH = 7.4): 1.2186201
• Log P: 2.1012156
• 摩尔折射率: 116.0841 cm^3
• 极化性: 41.452637 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3