2-cyclohexyl-5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 527456
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(n(ccn1)CCCn1cncc1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C19H24N6/c1-2-5-16(6-3-1)18-22-13-17(14-23-18)19-21-8-12-25(19)10-4-9-24-11-7-20-15-24/h7-8,11-16H,1-6,9-10H2
• InChIKey: QOOOKNHSTQBQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{1-[3-(imidazol-1-yl)propyl]imidazol-2-yl}pyrimidine
• 别名: 2-cyclohexyl-5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5300359
• LogD (pH = 7.4): 2.4940858
• Log P: 2.5792212
• 摩尔折射率: 108.3079 cm^3
• 极化性: 37.641922 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6