4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-6-methyl-2-propylpyrimidine

• ChemBase编号: 419579
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1(C2CN(c3nc(nc(c3)C)CCC)C2)nc(cc1C)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H23N5/c1-5-6-15-17-11(2)8-16(18-15)20-9-14(10-20)21-13(4)7-12(3)19-21/h7-8,14H,5-6,9-10H2,1-4H3
• InChIKey: MNEQFGZZGYTISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6-methyl-2-propylpyrimidine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-6-methyl-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7709873
• LogD (pH = 7.4): 2.9439328
• Log P: 3.035331
• 摩尔折射率: 96.343 cm^3
• 极化性: 31.525738 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4