4-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 746371
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C2CN(C(=O)c3nc(nc(c3)C)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H27N5O/c1-4-5-9-23-11-8-20-18(23)16-7-6-10-24(13-16)19(25)17-12-14(2)21-15(3)22-17/h8,11-12,16H,4-7,9-10,13H2,1-3H3
• InChIKey: AKTRGJRCFUGWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: 4-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6056123
• LogD (pH = 7.4): 2.2767758
• Log P: 2.306291
• 摩尔折射率: 98.246 cm^3
• 极化性: 37.084114 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5