4-chloro-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 748263
• 分子式: C14H19ClN4O2S
• 平均质量: 342.84426
• 单一同位素质量: 342.09172455
• SMILES: S(=O)(=O)(N1CC(CNc2nc3c(c(c2)Cl)cc[nH]3)CCC1)C
• Canonical SMILES: Clc1cc(NCC2CCCN(C2)S(=O)(=O)C)nc2c1cc[nH]2
• InChI: InChI=1S/C14H19ClN4O2S/c1-22(20,21)19-6-2-3-10(9-19)8-17-13-7-12(15)11-4-5-16-14(11)18-13/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,16,17,18)
• InChIKey: SEAWCWQYDPYVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.417453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.063678
• LogD (pH = 7.4): 1.1428595
• Log P: 1.1439745
• 摩尔折射率: 88.2948 cm^3
• 极化性: 34.50966 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.0
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3