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

• ChemBase编号: 706635
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)10-14-11-21(9-6-18(14,4)24)16(23)15-13(3)20-17-19-7-5-8-22(15)17/h5,7-8,12,14,24H,6,9-11H2,1-4H3/t14-,18+/m0/s1
• InChIKey: SBUWJKYZLITKBR-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41069913
• LogD (pH = 7.4): 0.4107739
• Log P: 0.41077486
• 摩尔折射率: 94.6599 cm^3
• 极化性: 35.3324 Å^3
• 极化表面积: 70.73 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: 1.77
• LOG S: -3.12
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3