2-(5-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 725823
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: n1c(cc(nc1N)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H25N7O3/c19-18-20-15(11-16(21-18)25-5-7-28-8-6-25)24-3-1-12(2-4-24)14-9-13(22-23-14)10-17(26)27/h9,11-12H,1-8,10H2,(H,22,23)(H,26,27)(H2,19,20,21)
• InChIKey: FOZKSGKSPPAVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: {5-[1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.05013033
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.6131713
• LogD (pH = 7.4): -1.2141353
• Log P: -0.5917548
• 摩尔折射率: 107.2905 cm^3
• 极化性: 38.37924 Å^3
• 极化表面积: 133.49 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: 3
• Log P: 0.25
• LOG S: -3.15
• 极化表面积: 133.49 Å^2
• 可自由旋转的化学键: 5