4-(2,6-dimethylpyridin-3-yl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 666853
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H24N8/c1-15-3-4-17(16(2)23-15)18-5-6-21-19(24-18)26-10-7-25(8-11-26)9-12-27-14-20-13-22-27/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: MFMTVEVDDYIGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 4-(2,6-dimethyl-3-pyridinyl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.86416894
• LogD (pH = 7.4): 1.0870981
• Log P: 1.3048898
• 摩尔折射率: 117.1038 cm^3
• 极化性: 40.54666 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.33
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5