N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 751229
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(ncc(c1)c1nc(NCc2c([nH]nc2C)C)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H21N7O/c1-13-16(14(2)26-25-13)11-22-20-21-9-8-17(24-20)15-10-23-27(12-15)18-6-4-5-7-19(18)28-3/h4-10,12H,11H2,1-3H3,(H,25,26)(H,21,22,24)
• InChIKey: CVFPVPUTVIAVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.306152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5172076
• LogD (pH = 7.4): 2.5220492
• Log P: 2.5221112
• 摩尔折射率: 110.4924 cm^3
• 极化性: 42.004196 Å^3
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6