N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 824733
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(C(=O)NCC2CN(c3ncccn3)CCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H18N6O/c21-13(12-8-18-19-9-12)17-7-11-3-1-6-20(10-11)14-15-4-2-5-16-14/h2,4-5,8-9,11H,1,3,6-7,10H2,(H,17,21)(H,18,19)
• InChIKey: SJYKHWAFDJAZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.018487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5247204
• LogD (pH = 7.4): 0.5168249
• Log P: 0.5271056
• 摩尔折射率: 80.9996 cm^3
• 极化性: 29.276577 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.11
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4