2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 689313
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(CC(=O)N(Cc2cc(no2)c2ccncc2)C)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H20N6O2/c1-11-15(12(2)22-18(19)21-11)9-17(25)24(3)10-14-8-16(23-26-14)13-4-6-20-7-5-13/h4-8H,9-10H2,1-3H3,(H2,19,21,22)
• InChIKey: XXBLNLPCYLEUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0889659
• LogD (pH = 7.4): 0.26220804
• Log P: 0.26491657
• 摩尔折射率: 98.0143 cm^3
• 极化性: 37.413464 Å^3
• 极化表面积: 111.03 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: -0.67
• LOG S: -2.51
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 5