5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yloxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 371800
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2nc(N3CC(Oc4ncccc4)CCC3)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N1CCCC(C1)Oc1ccccn1
• InChI: InChI=1S/C19H22N6O2/c1-24-15(8-10-22-24)18-16(26-2)12-21-19(23-18)25-11-5-6-14(13-25)27-17-7-3-4-9-20-17/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3
• InChIKey: PMJRCQIMCSINCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yloxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-2-[3-(pyridin-2-yloxy)piperidin-1-yl]pyrimidine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yloxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5433726
• LogD (pH = 7.4): 2.546194
• Log P: 2.54623
• 摩尔折射率: 113.0252 cm^3
• 极化性: 39.577095 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5