6-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 776162
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(S(=O)(=O)N2CC(c3nc([nH]c(=O)c3)C)CCC2)nc(n(c1)C)C
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCCN(C1)S(=O)(=O)c1nc(n(c1)C)C
• InChI: InChI=1S/C15H21N5O3S/c1-10-16-13(7-14(21)17-10)12-5-4-6-20(8-12)24(22,23)15-9-19(3)11(2)18-15/h7,9,12H,4-6,8H2,1-3H3,(H,16,17,21)
• InChIKey: TUGQNTZGIKSQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(1,2-dimethylimidazol-4-ylsulfonyl)piperidin-3-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2861805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4788935
• LogD (pH = 7.4): -0.4806727
• Log P: -0.47566804
• 摩尔折射率: 91.2174 cm^3
• 极化性: 34.70124 Å^3
• 极化表面积: 96.66 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.62
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2