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

• ChemBase编号: 543411
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncn1)OC)NCc1ncccc1
• Canonical SMILES: COc1ncnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6O/c1-25-17-9-15(22-11-23-17)14-8-16(24-18-13(14)5-7-20-18)21-10-12-4-2-3-6-19-12/h2-9,11H,10H2,1H3,(H2,20,21,24)
• InChIKey: TULLEQUDMXBNAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83579
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3195908
• LogD (pH = 7.4): 2.4221835
• Log P: 2.4236572
• 摩尔折射率: 95.5862 cm^3
• 极化性: 37.34288 Å^3
• 极化表面积: 88.61 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.62
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5