N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 597981
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C17H18N4O3/c1-10-14(21-9-3-8-18-17(21)20-10)16(24)19-11(2)15(23)12-4-6-13(22)7-5-12/h3-9,11,15,22-23H,1-2H3,(H,19,24)/t11-,15-/m1/s1
• InChIKey: LZXBNFKYCLRVEF-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471364
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1400063
• LogD (pH = 7.4): 0.13648161
• Log P: 0.14013043
• 摩尔折射率: 90.2085 cm^3
• 极化性: 33.382397 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -1.61
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4