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

• ChemBase编号: 585932
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(ncc1)NCCc1nccnc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCc1cnccn1
• InChI: InChI=1S/C20H19N7O/c1-28-18-4-2-17(3-5-18)27-14-15(12-25-27)19-7-9-24-20(26-19)23-8-6-16-13-21-10-11-22-16/h2-5,7,9-14H,6,8H2,1H3,(H,23,24,26)
• InChIKey: HEINIHMTFMDOAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.462873
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7678143
• LogD (pH = 7.4): 1.7701061
• Log P: 1.7701354
• 摩尔折射率: 106.9272 cm^3
• 极化性: 41.640656 Å^3
• 极化表面积: 90.64 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: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.15
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 7