N-[3-(2,6-dimethylphenoxy)propyl]-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 322695
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1cccn2)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-8-5-9-15(2)18(14)26-13-7-11-23(4)19(25)17-16(3)22-20-21-10-6-12-24(17)20/h5-6,8-10,12H,7,11,13H2,1-4H3
• InChIKey: FOCXAJZTMFDCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8874346
• LogD (pH = 7.4): 1.8875098
• Log P: 1.8875108
• 摩尔折射率: 103.6304 cm^3
• 极化性: 38.18291 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.12
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6