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

• ChemBase编号: 699001
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2cnc(c3sccc3)nc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H23N5S/c1-2-15-12-22-23-18(15)16-5-7-24(8-6-16)13-14-10-20-19(21-11-14)17-4-3-9-25-17/h3-4,9-12,16H,2,5-8,13H2,1H3,(H,22,23)
• InChIKey: UIMDGIRLIVJFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62728226
• LogD (pH = 7.4): 2.4170592
• Log P: 3.2599087
• 摩尔折射率: 113.6357 cm^3
• 极化性: 39.25779 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.02
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5