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

• ChemBase编号: 382480
• 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(ncc1)NCCc1ccncc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCc1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-28-19-4-2-3-18(13-19)27-15-17(14-25-27)20-8-12-24-21(26-20)23-11-7-16-5-9-22-10-6-16/h2-6,8-10,12-15H,7,11H2,1H3,(H,23,24,26)
• InChIKey: UVWYZZZSVYFDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6648498
• LogD (pH = 7.4): 2.9521453
• Log P: 2.9579844
• 摩尔折射率: 109.6619 cm^3
• 极化性: 42.554127 Å^3
• 极化表面积: 77.75 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: 1
• Log P: 3.57
• LOG S: -3.66
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7