N-{1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl}acetamide

• ChemBase编号: 531271
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(NC(=O)C)CCC)C2
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC)NC(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-4-6-17(21-13(2)25)20(26)24-10-9-16-18(12-24)23-19(22-16)14-7-5-8-15(11-14)27-3/h5,7-8,11,17H,4,6,9-10,12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: QLPQLLXFFRJFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl}acetamide
• IUPAC传统名: N-{1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl}acetamide
• 别名: N-(1-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}butyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.640053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9170495
• LogD (pH = 7.4): 1.1297925
• Log P: 1.133398
• 摩尔折射率: 112.5892 cm^3
• 极化性: 40.027935 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6