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

• ChemBase编号: 514414
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(n(ccn1)C(C)C)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: CC(n1ccnc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H20N6/c1-13(2)25-9-8-22-19(25)16-10-17(24-18-15(16)5-7-21-18)23-12-14-4-3-6-20-11-14/h3-11,13H,12H2,1-2H3,(H2,21,23,24)
• InChIKey: GUZLZDLTFUPORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0866938
• LogD (pH = 7.4): 2.6820672
• Log P: 2.699193
• 摩尔折射率: 110.0237 cm^3
• 极化性: 38.193443 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.13
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5