{2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}dimethylamine

• ChemBase编号: 399332
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C16H26N4O/c1-12-15(11-17-13(2)18-12)16(21)20-9-6-5-7-14(20)8-10-19(3)4/h11,14H,5-10H2,1-4H3
• InChIKey: IKTSVNCLHKSRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}dimethylamine
• 别名: (2-{1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4623487
• LogD (pH = 7.4): -0.92591864
• Log P: 0.93424296
• 摩尔折射率: 85.5067 cm^3
• 极化性: 32.27536 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4