4-{1-[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]azetidin-3-yl}morpholine

• ChemBase编号: 773320
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c2nc(N3CC(N4CCOCC4)C3)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2/c1-20-13(3-4-18-20)15-14(23-2)9-17-16(19-15)22-10-12(11-22)21-5-7-24-8-6-21/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: XEMLBWBODHKSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]azetidin-3-yl}morpholine
• 别名: 4-{1-[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.30035883
• LogD (pH = 7.4): 0.7384593
• Log P: 0.74821717
• 摩尔折射率: 101.9 cm^3
• 极化性: 35.378925 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.93
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4