N-(2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 557865
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(cc(n1)C)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H26N4O/c1-12-10-13(2)19-16(18-12)11-20-9-5-4-6-15(20)7-8-17-14(3)21/h10,15H,4-9,11H2,1-3H3,(H,17,21)
• InChIKey: SXUKQNAAELLHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.710887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36404634
• LogD (pH = 7.4): 0.77621865
• Log P: 0.85397804
• 摩尔折射率: 84.0299 cm^3
• 极化性: 32.48475 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.1
• LOG S: -2.26
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5