2-methyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase编号: 686142
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H24N6/c1-11(2)14-9-15(19-12(3)18-14)22-7-5-13(6-8-22)16-20-17-10-21(16)4/h9-11,13H,5-8H2,1-4H3
• InChIKey: WRHBHSXSEJOHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-methyl-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 4-isopropyl-2-methyl-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.69

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9867037
• LogD (pH = 7.4): 2.0888255
• Log P: 2.1640272
• 摩尔折射率: 90.1863 cm^3
• 极化性: 32.580162 Å^3
• 极化表面积: 59.73 Å^2