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

• ChemBase编号: 480205
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(N(Cc2cnccc2)C)ncc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H20N6O/c1-26(14-16-5-4-9-22-12-16)21-23-10-8-20(25-21)17-13-24-27(15-17)18-6-3-7-19(11-18)28-2/h3-13,15H,14H2,1-2H3
• InChIKey: OHTKLGJIGNJTJT-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-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2308574
• LogD (pH = 7.4): 3.303561
• Log P: 3.304589
• 摩尔折射率: 109.1417 cm^3
• 极化性: 42.630894 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 3.33
• LOG S: -3.46
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6