2-methyl-4-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 620165
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H20N6O/c1-15-23-14-17(18(24-15)16-6-3-2-4-7-16)19(27)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h2-9,14H,10-13H2,1H3
• InChIKey: ZTKUBOCORZJKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-methyl-4-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-methyl-4-phenyl-5-[(4-pyrimidin-2-ylpiperazin-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): 2.322408
• LogD (pH = 7.4): 2.3246453
• Log P: 2.324674
• 摩尔折射率: 104.1416 cm^3
• 极化性: 39.67364 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: 0.95
• LOG S: -2.64
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3