2-(3-methylphenyl)-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 730322
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1cnn(c1)CCN1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H25N7/c1-17-3-2-4-19(11-17)20-22-12-18(13-23-20)14-26-7-5-25(6-8-26)9-10-27-16-21-15-24-27/h2-4,11-13,15-16H,5-10,14H2,1H3
• InChIKey: GVYWHSPABCTHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(3-methylphenyl)-5-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(3-methylphenyl)-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06263265
• LogD (pH = 7.4): 1.6201112
• Log P: 2.0387626
• 摩尔折射率: 129.9339 cm^3
• 极化性: 41.236935 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.45
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6