6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 412009
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H18N4O2S/c1-11-20-15(8-17(23)21-11)13-3-2-6-22(9-13)18(24)12-4-5-14-16(7-12)25-10-19-14/h4-5,7-8,10,13H,2-3,6,9H2,1H3,(H,20,21,23)
• InChIKey: RHROKJPNKDWPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1,3-benzothiazol-6-ylcarbonyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7783408
• LogD (pH = 7.4): 2.7784202
• Log P: 2.7784321
• 摩尔折射率: 95.8173 cm^3
• 极化性: 37.12211 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.86
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2