5-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 840518
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(ccn1)CCc1nc(cc(n1)C)C)c1cnc(nc1)N1CCCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CCn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H23N7/c1-14-11-15(2)24-17(23-14)5-9-25-10-6-20-18(25)16-12-21-19(22-13-16)26-7-3-4-8-26/h6,10-13H,3-5,7-9H2,1-2H3
• InChIKey: GYHQSFRSIFCRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4,6-dimethyl-2-{2-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7413107
• LogD (pH = 7.4): 2.1821733
• Log P: 2.1930947
• 摩尔折射率: 112.261 cm^3
• 极化性: 38.256367 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5