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

• ChemBase编号: 581122
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1[nH]c(c(c1C)CCNc1cc(C(=O)NCc2cnccc2)ncc1)C
• Canonical SMILES: O=C(c1nccc(c1)NCCc1c(C)n[nH]c1C)NCc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-13-17(14(2)25-24-13)6-9-21-16-5-8-22-18(10-16)19(26)23-12-15-4-3-7-20-11-15/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,21,22)(H,23,26)(H,24,25)
• InChIKey: IKZHHULMDUJZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.499962
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.68690234
• LogD (pH = 7.4): 0.8413867
• Log P: 0.8435687
• 摩尔折射率: 102.9499 cm^3
• 极化性: 37.47386 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -2.33
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7