{1-[2-({[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol

• ChemBase编号: 551329
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCc1c(N2CCC(CC2)CO)cccc1
• Canonical SMILES: OCC1CCN(CC1)c1ccccc1CNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C21H26N6O/c1-26-14-18(13-24-26)19-6-9-22-21(25-19)23-12-17-4-2-3-5-20(17)27-10-7-16(15-28)8-11-27/h2-6,9,13-14,16,28H,7-8,10-12,15H2,1H3,(H,22,23,25)
• InChIKey: JTYYYBLDXUSIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[2-({[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol
• 别名: {1-[2-({[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.424354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1945908
• LogD (pH = 7.4): 2.272331
• Log P: 2.2734127
• 摩尔折射率: 124.1132 cm^3
• 极化性: 42.720825 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.88
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6