5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-phenylpiperidin-1-yl)pyrimidine

• ChemBase编号: 457734
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c2nc(N3CCC(CC3)c3ccccc3)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H23N5/c1-15-14-21-20(23-19(15)18-8-11-22-24(18)2)25-12-9-17(10-13-25)16-6-4-3-5-7-16/h3-8,11,14,17H,9-10,12-13H2,1-2H3
• InChIKey: PPECDCCGUVMBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-phenylpiperidin-1-yl)pyrimidine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-2-(4-phenylpiperidin-1-yl)pyrimidine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-phenylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9996443
• LogD (pH = 7.4): 4.0020814
• Log P: 4.002113
• 摩尔折射率: 112.4688 cm^3
• 极化性: 38.986717 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.06
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3