N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 429529
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cc(n2)C)C)C1)CCc1ncccc1
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCC(=O)N(C2)CCc2ccccn2)nc(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-13-16(2)25-19(24-15)8-11-23-21(28)17-6-7-20(27)26(14-17)12-9-18-5-3-4-10-22-18/h3-5,10,13,17H,6-9,11-12,14H2,1-2H3,(H,23,28)
• InChIKey: ZPKQKBPJFPHVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.175589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60095596
• LogD (pH = 7.4): 0.6453584
• Log P: 0.6459558
• 摩尔折射率: 105.8633 cm^3
• 极化性: 40.872967 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -4.1
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7