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

• ChemBase编号: 549191
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ccc(NC(=O)C)cc1)c1n(ccn1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1nccn1C)nc[nH]2
• InChI: InChI=1S/C19H22N6O/c1-13(26)23-15-5-3-14(4-6-15)11-25-9-7-16-17(22-12-21-16)18(25)19-20-8-10-24(19)2/h3-6,8,10,12,18H,7,9,11H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: HTVWAOTXXJALAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.887458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14420371
• LogD (pH = 7.4): 0.93791103
• Log P: 0.9901964
• 摩尔折射率: 101.493 cm^3
• 极化性: 37.86214 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.65
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4