2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 476133
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CC(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c1-26-15-6-4-14(5-7-15)20-22-17-8-9-24(12-18(17)23-20)13-19(25)21-11-16-3-2-10-27-16/h4-7,16H,2-3,8-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: NKUITCNLSQLIJS-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]pyridin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.323478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10515136
• LogD (pH = 7.4): 0.7683282
• Log P: 0.7892374
• 摩尔折射率: 112.9538 cm^3
• 极化性: 40.22642 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6