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

• ChemBase编号: 577948
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(c1cnc(N(Cc2ccc(n3nccc3)cc2)C)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C20H23N5O/c1-4-23(2)20(26)17-8-11-19(21-14-17)24(3)15-16-6-9-18(10-7-16)25-13-5-12-22-25/h5-14H,4,15H2,1-3H3
• InChIKey: DBKHCAJXMBUADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8377786
• LogD (pH = 7.4): 2.921972
• Log P: 2.9231668
• 摩尔折射率: 105.2379 cm^3
• 极化性: 39.279266 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6