2-methyl-4-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyrimidine

• ChemBase编号: 529170
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c(C2CCN(Cc3c(Cn4nccc4)cccc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H25N5/c1-17-22-11-7-21(24-17)18-8-13-25(14-9-18)15-19-5-2-3-6-20(19)16-26-12-4-10-23-26/h2-7,10-12,18H,8-9,13-16H2,1H3
• InChIKey: DZRQJTWDJGMOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyrimidine
• 别名: 2-methyl-4-{1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18377303
• LogD (pH = 7.4): 1.5317053
• Log P: 2.9740448
• 摩尔折射率: 115.7931 cm^3
• 极化性: 39.836166 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.3
• LOG S: -1.84
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5