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

• ChemBase编号: 611460
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CCc2cnccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-13-20-16(10-17(23)21-13)15-5-3-9-22(12-15)18(24)7-6-14-4-2-8-19-11-14/h2,4,8,10-11,15H,3,5-7,9,12H2,1H3,(H,20,21,23)
• InChIKey: JVVSTHZRVJTIHV-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8855083
• LogD (pH = 7.4): 1.976823
• Log P: 1.9781665
• 摩尔折射率: 91.2421 cm^3
• 极化性: 34.82252 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.56
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4