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

• ChemBase编号: 750618
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(ccn1)CCCn1nc(cc1C)C)c1cnc(nc1)c1occc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1ccnc1c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H20N6O/c1-14-11-15(2)25(23-14)8-4-7-24-9-6-20-19(24)16-12-21-18(22-13-16)17-5-3-10-26-17/h3,5-6,9-13H,4,7-8H2,1-2H3
• InChIKey: NRIAJZXCYXTWIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7678536
• LogD (pH = 7.4): 2.1439364
• Log P: 2.1524243
• 摩尔折射率: 131.0764 cm^3
• 极化性: 38.072872 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.27
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6