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

• ChemBase编号: 494095
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)cc(n1)C)N1CCCCC1
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C19H22N6O2/c1-12-9-15(23-19(22-12)25-7-3-2-4-8-25)14-10-16(21-11-17(26)27)24-18-13(14)5-6-20-18/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,26,27)(H2,20,21,24)
• InChIKey: ITXDFVKNTZNWHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4468071
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.8861915
• LogD (pH = 7.4): -0.5706184
• Log P: 1.1402975
• 摩尔折射率: 104.0687 cm^3
• 极化性: 39.8484 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: 2.69
• LOG S: -3.77
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5