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

• ChemBase编号: 484445
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(nc(c2ncccc2)ccn1)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1ccccn1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c1-25(13-15-11-18(24-26-15)14-5-4-8-20-12-14)19-22-10-7-17(23-19)16-6-2-3-9-21-16/h2-12H,13H2,1H3
• InChIKey: CGIWFQBGGYQVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8444433
• LogD (pH = 7.4): 2.862013
• Log P: 2.8622417
• 摩尔折射率: 97.8716 cm^3
• 极化性: 39.072895 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5