(2-{2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 408585
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)CC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-17-21-12-16(13-22-17)19(26)25-8-5-6-15(14-25)18-20-7-9-24(18)11-10-23(2)3/h7,9,12-13,15H,4-6,8,10-11,14H2,1-3H3
• InChIKey: JSKFZGIPINNACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• Log P: 1.1050553
• 摩尔折射率: 102.7989 cm^3
• 极化性: 38.685158 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4549258
• LogD (pH = 7.4): -0.4260469

Provided by Chembridge

• Log P: -0.42
• LOG S: -2.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0