6-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 477262
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(C(=O)N2CC(c3nc([nH]c(=O)c3)C)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)c1cc(=O)[nH]c(n1)C)C
• InChI: InChI=1S/C16H20N4O3S/c1-9-14(24-16(17-9)23-3)15(22)20-6-4-5-11(8-20)12-7-13(21)19-10(2)18-12/h7,11H,4-6,8H2,1-3H3,(H,18,19,21)
• InChIKey: IRJGUULOVDIYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39532715
• LogD (pH = 7.4): 0.39042968
• Log P: 0.3953943
• 摩尔折射率: 91.0527 cm^3
• 极化性: 34.006947 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3