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

• ChemBase编号: 624694
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(c2nc(N3CCN(CCn4ncnc4)CC3)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-23-14(3-4-20-23)16-15(27-2)11-19-17(22-16)25-8-5-24(6-9-25)7-10-26-13-18-12-21-26/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: NNHANDANBULCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.2329012
• LogD (pH = 7.4): 0.24520233
• Log P: 0.45001182
• 摩尔折射率: 125.3218 cm^3
• 极化性: 39.021404 Å^3
• 极化表面积: 90.02 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: -0.1
• LOG S: -2.11
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6