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

• ChemBase编号: 635274
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC2CC2)ccn1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H17N5O3/c24-16(25)9-21-15-8-13(12-4-6-20-17(12)23-15)14-7-10(3-5-19-14)18(26)22-11-1-2-11/h3-8,11H,1-2,9H2,(H,22,26)(H,24,25)(H2,20,21,23)
• InChIKey: LBOJGKCVOYOCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7679644
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.53228533
• LogD (pH = 7.4): -2.0337865
• Log P: -0.17389713
• 摩尔折射率: 95.3257 cm^3
• 极化性: 36.993877 Å^3
• 极化表面积: 120.0 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: 5
• 质子供体: 4
• Log P: 0.12
• LOG S: -3.17
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 6