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

• ChemBase编号: 528140
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nc(cc(n1)c1c2c(nc(c1)NCC(=O)O)[nH]cc2)N)N1CCCC1
• Canonical SMILES: OC(=O)CNc1cc(c2cc(N)nc(n2)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N7O2/c18-13-8-12(21-17(22-13)24-5-1-2-6-24)11-7-14(20-9-15(25)26)23-16-10(11)3-4-19-16/h3-4,7-8H,1-2,5-6,9H2,(H,25,26)(H2,18,21,22)(H2,19,20,23)
• InChIKey: OAFBZEOHJPRRNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6080225
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.30629092
• LogD (pH = 7.4): -1.1047106
• Log P: -0.34722263
• 摩尔折射率: 99.8901 cm^3
• 极化性: 37.3857 Å^3
• 极化表面积: 133.05 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: 4
• Log P: 1.47
• LOG S: -2.64
• 极化表面积: 133.05 Å^2
• 可自由旋转的化学键: 5