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

• ChemBase编号: 539684
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(N(C)C)cc1)NCc1cnccc1
• Canonical SMILES: CN(c1ccc(nn1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H19N7/c1-26(2)18-6-5-16(24-25-18)15-10-17(23-19-14(15)7-9-21-19)22-12-13-4-3-8-20-11-13/h3-11H,12H2,1-2H3,(H2,21,22,23)
• InChIKey: QBCPFIJWWZVXIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.136072
• LogD (pH = 7.4): 2.3311186
• Log P: 2.3339684
• 摩尔折射率: 105.1159 cm^3
• 极化性: 39.660374 Å^3
• 极化表面积: 82.62 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: 1.47
• LOG S: -1.67
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5