4-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-phenylpyrimidine

• ChemBase编号: 717487
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(N2CCN(Cc3ncccc3C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H25N5/c1-17-7-6-10-23-20(17)16-26-11-13-27(14-12-26)21-15-18(2)24-22(25-21)19-8-4-3-5-9-19/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: QZJYSRPOKMSOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-phenylpyrimidine
• 别名: 4-methyl-6-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.591237
• LogD (pH = 7.4): 4.301912
• Log P: 4.4059024
• 摩尔折射率: 120.4918 cm^3
• 极化性: 42.213017 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.93
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4