N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 691825
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCCN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(CCCNC(=O)c2cn3c(n2)nccc3)C[C@@H](O1)C
• InChI: InChI=1S/C16H23N5O2/c1-12-9-20(10-13(2)23-12)7-3-5-17-15(22)14-11-21-8-4-6-18-16(21)19-14/h4,6,8,11-13H,3,5,7,9-10H2,1-2H3,(H,17,22)/t12-,13+
• InChIKey: HHEDQUASBHCXBB-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.454047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.043106
• LogD (pH = 7.4): -0.4005953
• Log P: -0.039284553
• 摩尔折射率: 89.1893 cm^3
• 极化性: 33.33514 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 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: -1.87
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5