2-(2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 339361
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1Cc2c([nH]nc2CC)CC1)N1CCOCC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C20H28N6O3/c1-4-15-13-12-26(6-5-16(13)24-23-15)19-21-11-14(20(2,3)18(27)28)17(22-19)25-7-9-29-10-8-25/h11H,4-10,12H2,1-3H3,(H,23,24)(H,27,28)
• InChIKey: UYOWPKCPNDTNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-[2-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.7580483
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.94584167
• LogD (pH = 7.4): 0.15524709
• Log P: 0.97141546
• 摩尔折射率: 112.1125 cm^3
• 极化性: 40.80131 Å^3
• 极化表面积: 107.47 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: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 5