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

• ChemBase编号: 528636
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(ncc(CN2CCN(CCn3ncnc3)CC2)cn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C17H26N8O/c1-3-23(4-2-22(1)5-6-25-15-18-14-21-25)13-16-11-19-17(20-12-16)24-7-9-26-10-8-24/h11-12,14-15H,1-10,13H2
• InChIKey: XLAFXBMDKOUHQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.062393
• LogD (pH = 7.4): -0.41638833
• Log P: -0.05035748
• 摩尔折射率: 112.9307 cm^3
• 极化性: 37.684933 Å^3
• 极化表面积: 75.44 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: -1.54
• LOG S: -0.8
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6