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

• ChemBase编号: 512773
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(N2CC(n3nccc3)C2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C15H19N5/c1-11-8-14(12-4-2-5-12)18-15(17-11)19-9-13(10-19)20-7-3-6-16-20/h3,6-8,12-13H,2,4-5,9-10H2,1H3
• InChIKey: IJWYIITYHYGVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3874648
• LogD (pH = 7.4): 2.440769
• Log P: 2.4414935
• 摩尔折射率: 88.9737 cm^3
• 极化性: 29.11978 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3