4-chloro-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 784278
• 分子式: C13H14ClN5S
• 平均质量: 307.80176
• 单一同位素质量: 307.06584415
• SMILES: c1(n(c(cn1)CNc1nc2c(c(c1)Cl)cc[nH]2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H14ClN5S/c1-19-8(7-17-13(19)20-2)6-16-11-5-10(14)9-3-4-15-12(9)18-11/h3-5,7H,6H2,1-2H3,(H2,15,16,18)
• InChIKey: KLMYHQCXQHRNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.41591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7891433
• LogD (pH = 7.4): 2.9528835
• Log P: 2.9552252
• 摩尔折射率: 84.8261 cm^3
• 极化性: 31.912945 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.89
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4