(3S,4R)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 439577
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H20N4O2S/c1-11-5-9-25-16(11)13-4-8-21(10-14(13)23)17(24)15-12(2)20-18-19-6-3-7-22(15)18/h3,5-7,9,13-14,23H,4,8,10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZLQXSDQJFPHECB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8571252
• LogD (pH = 7.4): 0.8571997
• Log P: 0.8572007
• 摩尔折射率: 98.1868 cm^3
• 极化性: 36.159374 Å^3
• 极化表面积: 70.73 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: 1.19
• LOG S: -2.82
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2