N-methyl-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-amine

• ChemBase编号: 388824
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(NC)cc1)NCc1ncccc1
• Canonical SMILES: CNc1ccc(nn1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H17N7/c1-19-16-6-5-15(24-25-16)14-10-17(23-18-13(14)7-9-21-18)22-11-12-4-2-3-8-20-12/h2-10H,11H2,1H3,(H,19,25)(H2,21,22,23)
• InChIKey: WNPMGJXOQOPHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-amine
• IUPAC传统名: N-methyl-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-amine
• 别名: 4-[6-(methylamino)-3-pyridazinyl]-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.816905
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.651028
• LogD (pH = 7.4): 1.7782972
• Log P: 1.7801746
• 摩尔折射率: 100.3589 cm^3
• 极化性: 37.816143 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 1.19
• LOG S: -1.33
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5