1-{6-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 382276
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cc(ncn1)N(Cc1ccc(n2nccc2)cc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H24N6O/c1-24(14-16-3-5-17(6-4-16)26-10-2-9-23-26)19-13-20(22-15-21-19)25-11-7-18(27)8-12-25/h2-6,9-10,13,15,18,27H,7-8,11-12,14H2,1H3
• InChIKey: OJBDZJURBZIZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-(6-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2691451
• LogD (pH = 7.4): 2.4658966
• Log P: 2.5830894
• 摩尔折射率: 108.9051 cm^3
• 极化性: 40.256283 Å^3
• 极化表面积: 70.31 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: 2.5
• LOG S: -3.99
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5