5-(2-methoxypyridin-3-yl)-3-(4-phenylpiperazin-1-yl)pyrazin-2-amine

• ChemBase编号: 588326
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(N2CCN(CC2)c2ccccc2)c(ncc1c1c(nccc1)OC)N
• Canonical SMILES: COc1ncccc1c1cnc(c(n1)N1CCN(CC1)c1ccccc1)N
• InChI: InChI=1S/C20H22N6O/c1-27-20-16(8-5-9-22-20)17-14-23-18(21)19(24-17)26-12-10-25(11-13-26)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H2,21,23)
• InChIKey: NXOBHNFEHXCBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxypyridin-3-yl)-3-(4-phenylpiperazin-1-yl)pyrazin-2-amine
• IUPAC传统名: 5-(2-methoxypyridin-3-yl)-3-(4-phenylpiperazin-1-yl)pyrazin-2-amine
• 别名: 5-(2-methoxypyridin-3-yl)-3-(4-phenylpiperazin-1-yl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 19.802368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9937925
• LogD (pH = 7.4): 2.9963307
• Log P: 2.9963632
• 摩尔折射率: 107.4328 cm^3
• 极化性: 40.77248 Å^3
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 4