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

• ChemBase编号: 856479
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: N1(C(=O)CCn2ncnc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCn1cncn1
• InChI: InChI=1S/C15H20N6O2/c1-11-18-13(7-14(22)19-11)12-3-2-5-20(8-12)15(23)4-6-21-10-16-9-17-21/h7,9-10,12H,2-6,8H2,1H3,(H,18,19,22)
• InChIKey: IAUFBYFOHKLEMP-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-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(1H-1,2,4-triazol-1-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): 0.4471659
• LogD (pH = 7.4): 0.44741002
• Log P: 0.447424
• 摩尔折射率: 96.3519 cm^3
• 极化性: 31.707628 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: -1.54
• LOG S: -1.5
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4