4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 626528
• 分子式: C15H13N7
• 平均质量: 291.31062
• 单一同位素质量: 291.12324345
• SMILES: n1(c(ncc1)C)c1nnc(c2c3c(nc(c2)N)[nH]cc3)cc1
• Canonical SMILES: Nc1cc(c2ccc(nn2)n2ccnc2C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H13N7/c1-9-17-6-7-22(9)14-3-2-12(20-21-14)11-8-13(16)19-15-10(11)4-5-18-15/h2-8H,1H3,(H3,16,18,19)
• InChIKey: OWNIWLAXHFWBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.825474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2057026
• LogD (pH = 7.4): 1.2005572
• Log P: 1.3036491
• 摩尔折射率: 95.1273 cm^3
• 极化性: 32.471016 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.83
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 2