2-(4-methylphenyl)-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 668915
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2CCN(c3ncccc3)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-15-5-7-16(8-6-15)19-23-14-17(20(27)24-19)21(28)26-12-10-25(11-13-26)18-4-2-3-9-22-18/h2-9,14H,10-13H2,1H3,(H,23,24,27)
• InChIKey: OOYJGHGXNXGFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.785988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.46116
• LogD (pH = 7.4): 4.316849
• Log P: 4.359854
• 摩尔折射率: 119.046 cm^3
• 极化性: 40.495735 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3