2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 511396
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H26N6O/c1-15-19(16(2)26-25-15)13-20(28)24-14-17-7-6-11-23-21(17)27(3)12-9-18-8-4-5-10-22-18/h4-8,10-11H,9,12-14H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: XLGZOTZDEAAIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.796287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72945184
• LogD (pH = 7.4): 1.6669801
• Log P: 1.6974305
• 摩尔折射率: 111.3438 cm^3
• 极化性: 41.365936 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.17
• LOG S: -1.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8