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

• ChemBase编号: 717635
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c(cc(nc1c1ccccc1)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H19N5O/c1-15-12-20(24-21(23-15)17-6-4-3-5-7-17)26(2)14-18-13-19(25-27-18)16-8-10-22-11-9-16/h3-13H,14H2,1-2H3
• InChIKey: LHBGBCRPBIKLHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5584683
• LogD (pH = 7.4): 4.278305
• Log P: 4.3025455
• 摩尔折射率: 116.0064 cm^3
• 极化性: 41.05265 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5