3-{[4-methyl-6-({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-2-yl]amino}phenol

• ChemBase编号: 439835
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc(cc(n1)C)NCc1cc(no1)c1cnccc1)Nc1cc(O)ccc1
• Canonical SMILES: Cc1cc(NCc2onc(c2)c2cccnc2)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C20H18N6O2/c1-13-8-19(25-20(23-13)24-15-5-2-6-16(27)9-15)22-12-17-10-18(26-28-17)14-4-3-7-21-11-14/h2-11,27H,12H2,1H3,(H2,22,23,24,25)
• InChIKey: FNYHVENCYQRVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-6-({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-methyl-6-({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-2-yl]amino}phenol
• 别名: 3-[(4-methyl-6-{[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}pyrimidin-2-yl)amino]phenol

理论计算性质

JChem

• Acid pKa: 9.630821
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7366383
• LogD (pH = 7.4): 2.810869
• Log P: 2.8879106
• 摩尔折射率: 106.7736 cm^3
• 极化性: 40.245193 Å^3
• 极化表面积: 108.99 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: 3
• Log P: 1.11
• LOG S: -3.34
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6