4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 754653
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(nc(c1)N1CCN(Cc2ncc(cc2)CC)CC1)C)n1nccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C20H25N7/c1-3-17-5-6-18(21-14-17)15-25-9-11-26(12-10-25)19-13-20(24-16(2)23-19)27-8-4-7-22-27/h4-8,13-14H,3,9-12,15H2,1-2H3
• InChIKey: BRRFPYXZYYHTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(pyrazol-1-yl)pyrimidine
• 别名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9769878
• LogD (pH = 7.4): 3.349184
• Log P: 3.4027522
• 摩尔折射率: 108.3898 cm^3
• 极化性: 40.14947 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.77
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5