N4-methyl-6-(morpholin-4-yl)-N4-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 753077
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(cc(nc1N)N(Cc1cc(no1)c1ccccc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-24(13-15-11-16(23-27-15)14-5-3-2-4-6-14)17-12-18(22-19(20)21-17)25-7-9-26-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H2,20,21,22)
• InChIKey: UQSXJKIXUCQDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(morpholin-4-yl)-N4-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-(morpholin-4-yl)-N4-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-(4-morpholinyl)-N~4~-[(3-phenyl-5-isoxazolyl)methyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.018631
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.894
• LogD (pH = 7.4): 3.0330846
• Log P: 3.1281931
• 摩尔折射率: 106.6237 cm^3
• 极化性: 39.487064 Å^3
• 极化表面积: 93.54 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: 2.09
• LOG S: -3.66
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 5