2-({4-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase编号: 839819
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N2CCCC2)cnn1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2nncc(c2)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18N6O2/c24-16(25)10-19-15-8-13(12-3-4-18-17(12)21-15)14-7-11(9-20-22-14)23-5-1-2-6-23/h3-4,7-9H,1-2,5-6,10H2,(H,24,25)(H2,18,19,21)
• InChIKey: QSDTZVXQDLRSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC传统名: ({4-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• 别名: N-[4-(5-pyrrolidin-1-ylpyridazin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

理论计算性质

JChem

• Acid pKa: 3.6233397
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.79768735
• LogD (pH = 7.4): -2.0540361
• Log P: -0.7352569
• 摩尔折射率: 95.9723 cm^3
• 极化性: 36.249462 Å^3
• 极化表面积: 107.03 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: 5
• 质子供体: 3
• Log P: 0.16
• LOG S: -2.72
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5