4,5-dimethyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 824822
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(c(c(ncn1)C)C)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C13H18N6/c1-10-11(2)14-7-15-13(10)18-5-3-12(4-6-18)19-8-16-17-9-19/h7-9,12H,3-6H2,1-2H3
• InChIKey: RKFHHISKNNLOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12348765
• LogD (pH = 7.4): 0.34070018
• Log P: 0.35166526
• 摩尔折射率: 76.6858 cm^3
• 极化性: 27.145676 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.33
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2