4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 593389
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(ncc1)N(CCn1nccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N(CCn1cccn1)C
• InChI: InChI=1S/C20H21N7O/c1-25(11-12-26-10-4-8-22-26)20-21-9-7-19(24-20)16-14-23-27(15-16)17-5-3-6-18(13-17)28-2/h3-10,13-15H,11-12H2,1-2H3
• InChIKey: IHJYQRVKHLIJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[2-(pyrazol-1-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0256717
• LogD (pH = 7.4): 3.0273478
• Log P: 3.0273693
• 摩尔折射率: 119.6784 cm^3
• 极化性: 42.083782 Å^3
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.73
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 7