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

• ChemBase编号: 400087
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H20N6O/c1-14-6-7-18(15(2)24-14)19-8-10-23-21(25-19)27(3)13-17-11-20(26-28-17)16-5-4-9-22-12-16/h4-12H,13H2,1-3H3
• InChIKey: ZQXUVPDEUUZQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• 别名: 4-(2,6-dimethyl-3-pyridinyl)-N-methyl-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): 2.2350683
• LogD (pH = 7.4): 2.7275364
• Log P: 2.739132
• 摩尔折射率: 107.4266 cm^3
• 极化性: 42.59878 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: 2.55
• LOG S: -4.09
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5