5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase编号: 559831
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(n(ccn1)CCC1=CCCCC1)c1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)c1nccn1CCC1=CCCCC1
• InChI: InChI=1S/C15H19N5/c16-15-18-10-13(11-19-15)14-17-7-9-20(14)8-6-12-4-2-1-3-5-12/h4,7,9-11H,1-3,5-6,8H2,(H2,16,18,19)
• InChIKey: FYJWJRMZACIFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: 5-[1-(2-cyclohex-1-en-1-ylethyl)-1H-imidazol-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.303562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6770651
• LogD (pH = 7.4): 2.0942035
• Log P: 2.1048906
• 摩尔折射率: 91.5948 cm^3
• 极化性: 30.44619 Å^3
• 极化表面积: 69.62 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.32
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4