N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 498983
• 分子式: C13H15N5
• 平均质量: 241.2917
• 单一同位素质量: 241.13274551
• SMILES: c1(c([nH]nc1C)C)CNc1nc2[nH]ccc2cc1
• Canonical SMILES: Cc1[nH]nc(c1CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C13H15N5/c1-8-11(9(2)18-17-8)7-15-12-4-3-10-5-6-14-13(10)16-12/h3-6H,7H2,1-2H3,(H,17,18)(H2,14,15,16)
• InChIKey: NVNLUELNUSRJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.9163265
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.99974823
• LogD (pH = 7.4): 1.6284391
• Log P: 1.6486217
• 摩尔折射率: 73.4887 cm^3
• 极化性: 26.87383 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.89
• LOG S: -2.58
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 3