2-(4-methyl-1H-imidazol-5-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole

• ChemBase编号: 596658
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2n(ccn2)CCc2nc3c(c(n2)C)CCC3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(CCn2ccnc2c2[nH]cnc2C)nc2c1CCC2
• InChI: InChI=1S/C17H20N6/c1-11-13-4-3-5-14(13)22-15(21-11)6-8-23-9-7-18-17(23)16-12(2)19-10-20-16/h7,9-10H,3-6,8H2,1-2H3,(H,19,20)
• InChIKey: DKMHMBKURMKBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)imidazole
• 别名: 5'-methyl-1-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.191496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9290012
• LogD (pH = 7.4): 1.5164964
• Log P: 1.5310942
• 摩尔折射率: 98.9708 cm^3
• 极化性: 33.717495 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4