2-methyl-4-(1H-pyrazol-1-yl)-6-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 708964
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c1(N2CC(C2)c2ncccc2)nc(nc(n2nccc2)c1)C
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H16N6/c1-12-19-15(9-16(20-12)22-8-4-7-18-22)21-10-13(11-21)14-5-2-3-6-17-14/h2-9,13H,10-11H2,1H3
• InChIKey: QROOHOIIEQUQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1H-pyrazol-1-yl)-6-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-(pyrazol-1-yl)-6-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidine
• 别名: 2-methyl-4-(1H-pyrazol-1-yl)-6-[3-(2-pyridinyl)-1-azetidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.341316
• LogD (pH = 7.4): 2.563944
• Log P: 2.6405869
• 摩尔折射率: 85.4848 cm^3
• 极化性: 31.260117 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.25
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3