5-ethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 474513
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(N2CCC(CC2)CCn2nccc2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H23N5/c1-2-14-12-17-16(18-13-14)20-9-4-15(5-10-20)6-11-21-8-3-7-19-21/h3,7-8,12-13,15H,2,4-6,9-11H2,1H3
• InChIKey: AYSPPLZYIUZODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.82

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8580408
• LogD (pH = 7.4): 2.859495
• Log P: 2.8595135
• 摩尔折射率: 96.6595 cm^3
• 极化性: 31.766575 Å^3
• 极化表面积: 46.84 Å^2