5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine

• ChemBase编号: 332834
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(C2CN(C2)Cc2cnc(nc2)c2ccc(cc2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O/c1-14-8-15(2)25(23-14)18-12-24(13-18)11-16-9-21-20(22-10-16)17-4-6-19(26-3)7-5-17/h4-10,18H,11-13H2,1-3H3
• InChIKey: YPWSSAXGKRFIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.687939
• LogD (pH = 7.4): 2.4856186
• Log P: 2.515851
• 摩尔折射率: 123.5741 cm^3
• 极化性: 39.33933 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.05
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5