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

• ChemBase编号: 712639
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCc1nccnc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCCc1cnccn1
• InChI: InChI=1S/C20H19N7O/c1-28-19-5-3-2-4-18(19)27-14-15(12-25-27)17-7-9-24-20(26-17)23-8-6-16-13-21-10-11-22-16/h2-5,7,9-14H,6,8H2,1H3,(H,23,24,26)
• InChIKey: FMOMOXSMJYMPAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.462846
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7678185
• LogD (pH = 7.4): 1.7701062
• Log P: 1.7701354
• 摩尔折射率: 106.9272 cm^3
• 极化性: 41.64811 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