2-(5-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 516649
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-11(2)18-20-10-15(12(3)21-18)19(27)24-6-4-13(5-7-24)16-8-14(22-23-16)9-17(25)26/h8,10-11,13H,4-7,9H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: ADOKDEKPUZKDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: {5-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0627813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13910544
• LogD (pH = 7.4): -1.5536407
• Log P: 1.5958208
• 摩尔折射率: 101.3745 cm^3
• 极化性: 37.72148 Å^3
• 极化表面积: 112.07 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: -0.02
• LOG S: -3.2
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 5