6-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 381947
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12=NCCn1c(CC(=O)N1CCC(c3nc([nH]c(=O)c3)C)CC1)cs2
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(=O)[nH]c(n1)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C17H21N5O2S/c1-11-19-14(9-15(23)20-11)12-2-5-21(6-3-12)16(24)8-13-10-25-17-18-4-7-22(13)17/h9-10,12H,2-8H2,1H3,(H,19,20,23)
• InChIKey: ZMDMTYSJCYDNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)piperidin-4-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.408324
• LogD (pH = 7.4): -0.79861766
• Log P: -0.7759467
• 摩尔折射率: 99.3823 cm^3
• 极化性: 36.779114 Å^3
• 极化表面积: 77.37 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.61
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3