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

• ChemBase编号: 467973
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc2c([nH]1)CCNC2)c1cnc(NC(=O)C(C)(C)C)cc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cn1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C16H21N5O/c1-16(2,3)15(22)21-13-5-4-10(8-18-13)14-19-11-6-7-17-9-12(11)20-14/h4-5,8,17H,6-7,9H2,1-3H3,(H,19,20)(H,18,21,22)
• InChIKey: CXJMDHVZMGWPIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.666689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8946409
• LogD (pH = 7.4): 0.83416706
• Log P: 1.6645868
• 摩尔折射率: 96.8597 cm^3
• 极化性: 33.15791 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.39
• LOG S: -2.57
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3