1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 389643
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)CC)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C22H26N6O/c1-2-21-23-12-16(13-24-21)14-28-11-3-4-18(15-28)22(29)26-19-7-5-17(6-8-19)20-9-10-25-27-20/h5-10,12-13,18H,2-4,11,14-15H2,1H3,(H,25,27)(H,26,29)
• InChIKey: YQGRLICJADLUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25804982
• LogD (pH = 7.4): 2.0229256
• Log P: 2.669493
• 摩尔折射率: 115.7226 cm^3
• 极化性: 44.376957 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.73
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5