6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 719920
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(C(=O)c2cc3scnc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-20-15(9-17(23)21-11)12-4-6-22(7-5-12)18(24)13-2-3-14-16(8-13)25-10-19-14/h2-3,8-10,12H,4-7H2,1H3,(H,20,21,23)
• InChIKey: AARMZYPFWAFDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-4-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0447296
• LogD (pH = 7.4): 1.0399226
• Log P: 1.0448824
• 摩尔折射率: 96.7017 cm^3
• 极化性: 37.121315 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.2
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2