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

• ChemBase编号: 821111
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cnc(nc1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1cnc(nc1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N6O/c1-16-22-13-17(14-23-16)15-26-11-3-2-5-20(26)21(28)25-18-6-8-19(9-7-18)27-12-4-10-24-27/h4,6-10,12-14,20H,2-3,5,11,15H2,1H3,(H,25,28)
• InChIKey: GAFVVMRQNVXHHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.432513
• LogD (pH = 7.4): 2.4148116
• Log P: 2.4653668
• 摩尔折射率: 110.5003 cm^3
• 极化性: 41.856003 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.6
• LOG S: -4.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5