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

• ChemBase编号: 339188
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(cc(nc1N)OC)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: COc1cc(nc(n1)N)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5O2/c1-21(14-9-15(22-2)19-16(17)18-14)10-12-8-13(20-23-12)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,17,18,19)
• InChIKey: WQMCMRNBGCWRBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.35092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7804902
• LogD (pH = 7.4): 2.967576
• Log P: 3.0809784
• 摩尔折射率: 89.5838 cm^3
• 极化性: 33.541023 Å^3
• 极化表面积: 90.3 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: 2.85
• LOG S: -3.9
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5