4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 819579
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(ncc(c1)c1nc(N2CCN(CC2)C)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N1CCN(CC1)C
• InChI: InChI=1S/C19H22N6O/c1-23-9-11-24(12-10-23)19-20-8-7-16(22-19)15-13-21-25(14-15)17-5-3-4-6-18(17)26-2/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: HBRNUFRCEQWGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7268752
• LogD (pH = 7.4): 2.3317878
• Log P: 2.644908
• 摩尔折射率: 102.7361 cm^3
• 极化性: 40.258766 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.55
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4