2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 412931
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(C(=O)C2CN(c3ncccn3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H17N5O/c1-18-9-7-15-13(18)12(20)11-4-2-8-19(10-11)14-16-5-3-6-17-14/h3,5-7,9,11H,2,4,8,10H2,1H3
• InChIKey: YJZUACMCUSHAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-pyrimidin-2-ylpiperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.548118
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2844272
• LogD (pH = 7.4): 1.3023405
• Log P: 1.3025734
• 摩尔折射率: 76.4706 cm^3
• 极化性: 28.249464 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.65
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3