2-methyl-4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 724748
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C14H17N5O/c1-10-15-5-2-13(18-10)11-3-6-19(7-4-11)14(20)12-8-16-17-9-12/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,16,17)
• InChIKey: IJIRKJQEUBXHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidine
• 别名: 2-methyl-4-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.97325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5291447
• LogD (pH = 7.4): 0.5283293
• Log P: 0.52948236
• 摩尔折射率: 76.2936 cm^3
• 极化性: 28.046177 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2