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

• ChemBase编号: 864750
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(NC2CC2)cc1)NCc1ncccc1
• Canonical SMILES: c1ccc(nc1)CNc1cc(c2ccc(nn2)NC2CC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H19N7/c1-2-9-21-14(3-1)12-23-19-11-16(15-8-10-22-20(15)25-19)17-6-7-18(27-26-17)24-13-4-5-13/h1-3,6-11,13H,4-5,12H2,(H,24,27)(H2,22,23,25)
• InChIKey: RLAUGFQHEOCIMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.816783
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1181452
• LogD (pH = 7.4): 2.2438865
• Log P: 2.2457392
• 摩尔折射率: 107.5701 cm^3
• 极化性: 40.77045 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -1.84
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6