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

• ChemBase编号: 633185
• 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)c1ncccc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2onc(c2)c2ccccn2)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c1-13-9-18(24-19(23-13)14-5-4-7-20-11-14)22-12-15-10-17(25-26-15)16-6-2-3-8-21-16/h2-11H,12H2,1H3,(H,22,23,24)
• InChIKey: OSDSQKHDKMEJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 17.458572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3046165
• LogD (pH = 7.4): 2.798186
• Log P: 2.8100998
• 摩尔折射率: 109.2427 cm^3
• 极化性: 38.304653 Å^3

Provided by Chembridge

• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.54