5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 655015
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n(ccn1)CCc1c([nH]nc1C)C)c1cnc(nc1)c1occc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1ccnc1c1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C18H18N6O/c1-12-15(13(2)23-22-12)5-7-24-8-6-19-18(24)14-10-20-17(21-11-14)16-4-3-9-25-16/h3-4,6,8-11H,5,7H2,1-2H3,(H,22,23)
• InChIKey: TWXABLXVZLWHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazol-2-yl}-2-(furan-2-yl)pyrimidine
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-(2-furyl)pyrimidine

理论计算性质

JChem

• LogD (pH = 5.5): 1.8650733
• LogD (pH = 7.4): 2.2407372
• Log P: 2.249195
• 摩尔折射率: 116.2736 cm^3
• 极化性: 36.233078 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.232937
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1