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

• ChemBase编号: 620632
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1cnn(c1)CCN1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H22N8/c1-2-4-20-17(3-1)18-21-11-16(12-22-18)13-25-7-5-24(6-8-25)9-10-26-15-19-14-23-26/h1-4,11-12,14-15H,5-10,13H2
• InChIKey: FCLGLEOCHSXACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3815172
• LogD (pH = 7.4): 0.29112872
• Log P: 0.6923015
• 摩尔折射率: 122.3638 cm^3
• 极化性: 38.578484 Å^3
• 极化表面积: 75.86 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: 7
• 质子供体: 0
• Log P: -0.83
• LOG S: -1.35
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6