4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(dimethyl-1,2-oxazol-4-yl)benzamide

• ChemBase编号: 835650
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(NC(=O)c2ccc(CN(Cc3cnc(nc3)N)C)cc2)c(onc1C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C19H22N6O2/c1-12-17(13(2)27-24-12)23-18(26)16-6-4-14(5-7-16)10-25(3)11-15-8-21-19(20)22-9-15/h4-9H,10-11H2,1-3H3,(H,23,26)(H2,20,21,22)
• InChIKey: IXZLANHMVABKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• IUPAC传统名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• 别名: 4-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(3,5-dimethylisoxazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.780625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.617961
• LogD (pH = 7.4): 1.010406
• Log P: 1.3528271
• 摩尔折射率: 107.2407 cm^3
• 极化性: 38.450153 Å^3
• 极化表面积: 110.17 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: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.02
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6