N-(2-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 543259
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(cc(ncn1)N(C)C)N1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C15H25N5O/c1-12(21)16-7-4-13-5-8-20(9-6-13)15-10-14(19(2)3)17-11-18-15/h10-11,13H,4-9H2,1-3H3,(H,16,21)
• InChIKey: QFJIKOPXWMEMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}ethyl)acetamide
• 别名: N-(2-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.37801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.057841536
• LogD (pH = 7.4): 1.1758648
• Log P: 1.3119783
• 摩尔折射率: 86.5281 cm^3
• 极化性: 31.553516 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5