4-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 864506
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(ncc1)SC)NCc1cnccc1
• Canonical SMILES: CSc1nccc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6S/c1-25-18-21-8-5-15(23-18)14-9-16(24-17-13(14)4-7-20-17)22-11-12-3-2-6-19-10-12/h2-10H,11H2,1H3,(H2,20,22,24)
• InChIKey: BZEJKSGACGXQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[2-(methylthio)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.83749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0241802
• LogD (pH = 7.4): 3.2097087
• Log P: 3.2124023
• 摩尔折射率: 102.0366 cm^3
• 极化性: 39.75562 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.31
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5