1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 743755
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1scnc1C
• InChI: InChI=1S/C16H20N4O2S/c1-11-14(23-10-19-11)4-5-16(22)20-6-2-3-12(8-20)13-7-15(21)18-9-17-13/h7,9-10,12H,2-6,8H2,1H3,(H,17,18,21)
• InChIKey: AMEQDIHWKQWUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 6-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.721425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5426002
• LogD (pH = 7.4): 1.5429116
• Log P: 1.5429363
• 摩尔折射率: 88.5126 cm^3
• 极化性: 33.536057 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: -0.15
• LOG S: -2.81
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4