N-(4-{5-[(2-methoxypyrimidin-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

• ChemBase编号: 653482
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12C(N(Cc3cnc(nc3)OC)CCc1[nH]cn2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1c1ccc(cc1)NC(=O)C)nc[nH]2
• InChI: InChI=1S/C20H22N6O2/c1-13(27)25-16-5-3-15(4-6-16)19-18-17(23-12-24-18)7-8-26(19)11-14-9-21-20(28-2)22-10-14/h3-6,9-10,12,19H,7-8,11H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: BLSSCLJXYKJMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5-[(2-methoxypyrimidin-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{5-[(2-methoxypyrimidin-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• 别名: N-(4-{5-[(2-methoxypyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.922492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17509215
• LogD (pH = 7.4): 1.0464118
• Log P: 1.1050498
• 摩尔折射率: 107.2378 cm^3
• 极化性: 40.03079 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.67
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5