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

• ChemBase编号: 710142
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c12nc(cc(c3nc(nc(c3)C)SC)c1cc[nH]2)NCc1ncccc1
• Canonical SMILES: CSc1nc(C)cc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6S/c1-12-9-16(24-19(23-12)26-2)15-10-17(25-18-14(15)6-8-21-18)22-11-13-5-3-4-7-20-13/h3-10H,11H2,1-2H3,(H2,21,22,25)
• InChIKey: BOTLDDRFXOTIKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3063264
• LogD (pH = 7.4): 3.4235306
• Log P: 3.4252443
• 摩尔折射率: 106.1059 cm^3
• 极化性: 41.521446 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: 2.65
• LOG S: -2.81
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5