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

• ChemBase编号: 645968
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(nc(cc(n1)C)NCc1cc(no1)c1cnccc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2onc(c2)c2cccnc2)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c1-13-8-18(24-19(23-13)15-5-3-7-21-11-15)22-12-16-9-17(25-26-16)14-4-2-6-20-10-14/h2-11H,12H2,1H3,(H,22,23,24)
• InChIKey: YSMIJEDCUZPYOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.458632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9013898
• LogD (pH = 7.4): 2.4108655
• Log P: 2.4229867
• 摩尔折射率: 109.6147 cm^3
• 极化性: 38.298294 Å^3
• 极化表面积: 89.62 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: 1.94
• LOG S: -3.36
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5