2-[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine

• ChemBase编号: 621767
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15-18(14-23-16(2)24-15)20(28)26-10-12-27(13-11-26)21-22-9-8-19(25-21)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3
• InChIKey: QXLLSHFNEGHDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• IUPAC传统名: 2-[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• 别名: 2,4-dimethyl-5-{[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5181434
• LogD (pH = 7.4): 2.5253096
• Log P: 2.5254018
• 摩尔折射率: 108.7331 cm^3
• 极化性: 41.433628 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.39
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3