2-methyl-4-(3-{4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}phenyl)pyrimidine

• ChemBase编号: 686246
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: N1(CC(n2nccc2)C1)C1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C22H26N6/c1-17-23-10-6-22(25-17)18-4-2-5-20(14-18)26-12-7-19(8-13-26)27-15-21(16-27)28-11-3-9-24-28/h2-6,9-11,14,19,21H,7-8,12-13,15-16H2,1H3
• InChIKey: BOFUECAWUHZXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}phenyl)pyrimidine
• IUPAC传统名: 2-methyl-4-(3-{4-[3-(pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}phenyl)pyrimidine
• 别名: 2-methyl-4-(3-{4-[3-(1H-pyrazol-1-yl)-1-azetidinyl]-1-piperidinyl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74674845
• LogD (pH = 7.4): 2.4380438
• Log P: 2.8599968
• 摩尔折射率: 122.6842 cm^3
• 极化性: 43.54159 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.26
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4