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

• ChemBase编号: 434318
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(cc(nc1N)OC)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: COc1cc(nc(n1)N)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C15H16N6O2/c1-21(13-7-14(22-2)19-15(16)18-13)9-11-6-12(20-23-11)10-4-3-5-17-8-10/h3-8H,9H2,1-2H3,(H2,16,18,19)
• InChIKey: HKFMQLYNZVSVSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.35092
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5468036
• LogD (pH = 7.4): 1.7496973
• Log P: 1.863306
• 摩尔折射率: 87.4269 cm^3
• 极化性: 32.65876 Å^3
• 极化表面积: 103.19 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.81
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5