N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase编号: 770901
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nc(cc(n1)C)NCCNC(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)NCCNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C14H17N5O/c1-10-8-13(17-7-6-16-11(2)20)19-14(18-10)12-4-3-5-15-9-12/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: BXIPNMWVNJQUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)acetamide
• 别名: N-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.312686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08922305
• LogD (pH = 7.4): 0.61315507
• Log P: 0.6263684
• 摩尔折射率: 88.4689 cm^3
• 极化性: 29.3924 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.98
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5