N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 731095
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2CC)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-15-12-21-14(2)23-19(15)25-9-5-17(6-10-25)26-18(4-8-22-26)24-20(27)16-7-11-28-13-16/h4,8,12,16-17H,3,5-7,9-11,13H2,1-2H3,(H,24,27)
• InChIKey: PFQLNBCVKMPPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1572614
• LogD (pH = 7.4): 1.7894866
• Log P: 1.8093394
• 摩尔折射率: 120.2674 cm^3
• 极化性: 40.248085 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.04
• LOG S: -2.89
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5