3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 452547
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(c2nc(nc(c2)O)C)CC1)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-11(10-24-14(4)19-13(3)22-24)18(26)23-7-5-15(6-8-23)16-9-17(25)21-12(2)20-16/h9,11,15H,5-8,10H2,1-4H3,(H,20,21,25)
• InChIKey: ZISIWUJBGUEGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 6-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.675258
• LogD (pH = 7.4): 1.6761864
• Log P: 1.676209
• 摩尔折射率: 110.1455 cm^3
• 极化性: 37.050575 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.53
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4