2-ethyl-4-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 598294
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(C(=O)c2ncccc2)CN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-2-17-20-10-8-15(21-17)13-22-11-5-6-14(12-22)18(23)16-7-3-4-9-19-16/h3-4,7-10,14H,2,5-6,11-13H2,1H3
• InChIKey: YMQHADFJLCXXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• 别名: {1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.382673
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2741681
• LogD (pH = 7.4): 2.2357557
• Log P: 2.283527
• 摩尔折射率: 89.5102 cm^3
• 极化性: 34.58447 Å^3
• 极化表面积: 58.98 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.48
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5