3-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 534147
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc(c1)c1cc(cc(c1)CCC1NCCCC1)O)C)n1nccc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-24-20(14-21(25-15)26-10-4-9-23-26)17-11-16(12-19(27)13-17)6-7-18-5-2-3-8-22-18/h4,9-14,18,22,27H,2-3,5-8H2,1H3
• InChIKey: ZPDDXQZRTICNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.571801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5954493
• LogD (pH = 7.4): 1.2972414
• Log P: 3.1206634
• 摩尔折射率: 107.1832 cm^3
• 极化性: 41.893055 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 3.32
• LOG S: -3.1
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5