4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-2-phenylpyrimidine

• ChemBase编号: 326932
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(N2CCN(CC2)C2CCOCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H26N4O/c1-16-15-19(22-20(21-16)17-5-3-2-4-6-17)24-11-9-23(10-12-24)18-7-13-25-14-8-18/h2-6,15,18H,7-14H2,1H3
• InChIKey: FBJDXBZFEXJVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-2-phenylpyrimidine
• 别名: 4-methyl-2-phenyl-6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21962188
• LogD (pH = 7.4): 2.1010404
• Log P: 3.169141
• 摩尔折射率: 111.9926 cm^3
• 极化性: 39.058887 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.18
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3