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

• ChemBase编号: 735464
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O/c1-15-10-16(2)26(24-15)19-8-9-25(14-19)13-17-11-22-21(23-12-17)18-4-6-20(27-3)7-5-18/h4-7,10-12,19H,8-9,13-14H2,1-3H3
• InChIKey: ATYMUBWGTJRBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-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): 0.14019512
• LogD (pH = 7.4): 1.911873
• Log P: 2.5889065
• 摩尔折射率: 128.4395 cm^3
• 极化性: 41.18317 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: 3.04
• LOG S: -3.44
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5