1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 463764
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(C(=O)Cc2cscc2)CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)Cc1cscc1
• InChI: InChI=1S/C16H19N3O2S/c1-11-17-14(9-15(20)18-11)13-2-5-19(6-3-13)16(21)8-12-4-7-22-10-12/h4,7,9-10,13H,2-3,5-6,8H2,1H3,(H,17,18,20)
• InChIKey: SWFXYRYVCHNIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 2-methyl-6-[1-(3-thienylacetyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3832436
• LogD (pH = 7.4): 2.3832448
• Log P: 2.3832555
• 摩尔折射率: 86.0578 cm^3
• 极化性: 32.55335 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.03
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3