2-(5-methyl-1H-pyrazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 738207
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(CC(=O)NCc2c(N(CCc3ncccc3)C)nccc2)nccc1C
• Canonical SMILES: O=C(Cn1nccc1C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-16-8-12-24-26(16)15-19(27)23-14-17-6-5-11-22-20(17)25(2)13-9-18-7-3-4-10-21-18/h3-8,10-12H,9,13-15H2,1-2H3,(H,23,27)
• InChIKey: VHCVJQBQADGWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: 2-(5-methyl-1H-pyrazol-1-yl)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.776699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.564752
• LogD (pH = 7.4): 1.4995562
• Log P: 1.5299714
• 摩尔折射率: 116.7453 cm^3
• 极化性: 39.607075 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8