N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 725512
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCc2cn(nc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCc1cnn(c1)C)Cc1nccn1C
• InChI: InChI=1S/C18H23N7O/c1-4-25(13-17-19-7-8-23(17)2)18(26)15-5-6-16(21-11-15)20-9-14-10-22-24(3)12-14/h5-8,10-12H,4,9,13H2,1-3H3,(H,20,21)
• InChIKey: LOWDAMDJOWFMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-{[(1-methylpyrazol-4-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 18.875055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13215403
• LogD (pH = 7.4): 0.51343405
• Log P: 0.5327882
• 摩尔折射率: 113.3359 cm^3
• 极化性: 37.11448 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.62
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6