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

• ChemBase编号: 617467
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C15H19N5O/c1-10-4-5-13(11(2)19-10)14-6-7-17-15(20-14)18-9-8-16-12(3)21/h4-7H,8-9H2,1-3H3,(H,16,21)(H,17,18,20)
• InChIKey: LKTLCWXCQZFEIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.933903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18931502
• LogD (pH = 7.4): 0.28987998
• Log P: 0.301306
• 摩尔折射率: 82.046 cm^3
• 极化性: 31.833454 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: 0.65
• LOG S: -1.84
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5