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

• ChemBase编号: 613440
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(nnc1)CCC(=O)N1CC(c2nc(nc(c2)O)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCc1nncn1C
• InChI: InChI=1S/C16H22N6O2/c1-11-18-13(8-15(23)19-11)12-4-3-7-22(9-12)16(24)6-5-14-20-17-10-21(14)2/h8,10,12H,3-7,9H2,1-2H3,(H,18,19,23)
• InChIKey: SHXBNYBDKHHJMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.116792746
• LogD (pH = 7.4): 0.116964795
• Log P: 0.116977826
• 摩尔折射率: 90.8921 cm^3
• 极化性: 33.469242 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: -1.29
• LOG S: -1.82
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4