2-(pyridin-2-yl)-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 526195
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCN(CC1)c1cccnc1)c1ccccn1
• InChI: InChI=1S/C19H18N6O2/c26-18-15(13-22-17(23-18)16-5-1-2-7-21-16)19(27)25-10-8-24(9-11-25)14-4-3-6-20-12-14/h1-7,12-13H,8-11H2,(H,22,23,26)
• InChIKey: MMYLIBBOALGBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-2-yl)-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-pyridin-2-yl-5-[(4-pyridin-3-ylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.611169
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0962276
• LogD (pH = 7.4): 2.380906
• Log P: 2.3870182
• 摩尔折射率: 111.1624 cm^3
• 极化性: 37.858265 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.8
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3