N-(2-methoxy-5-methylphenyl)-2-{[4-(methylamino)pyrimidin-2-yl]amino}acetamide

• ChemBase编号: 672068
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(nccc1NC)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: CNc1ccnc(n1)NCC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C15H19N5O2/c1-10-4-5-12(22-3)11(8-10)19-14(21)9-18-15-17-7-6-13(16-2)20-15/h4-8H,9H2,1-3H3,(H,19,21)(H2,16,17,18,20)
• InChIKey: OEJSWALIKCDSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-{[4-(methylamino)pyrimidin-2-yl]amino}acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-{[4-(methylamino)pyrimidin-2-yl]amino}acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-{[4-(methylamino)pyrimidin-2-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.9632015
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2673636
• LogD (pH = 7.4): 1.3434414
• Log P: 1.5365705
• 摩尔折射率: 89.2357 cm^3
• 极化性: 31.431393 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.15
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6