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

• ChemBase编号: 462528
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: n1c(c(n(c1)CCc1nc2c(c(n1)C)CCC2)C1CC1)c1ccccc1
• Canonical SMILES: Cc1nc(CCn2cnc(c2C2CC2)c2ccccc2)nc2c1CCC2
• InChI: InChI=1S/C22H24N4/c1-15-18-8-5-9-19(18)25-20(24-15)12-13-26-14-23-21(22(26)17-10-11-17)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3
• InChIKey: YOZPVNGRSPCTCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5511549
• LogD (pH = 7.4): 4.143615
• Log P: 4.16359
• 摩尔折射率: 103.5527 cm^3
• 极化性: 40.58041 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.83
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5