3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)urea

• ChemBase编号: 442509
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C20H27N7O/c1-3-16(17-13-26-11-7-10-21-19(26)22-17)23-20(28)24-18-12-14(2)25-27(18)15-8-5-4-6-9-15/h7,10-13,15-16H,3-6,8-9H2,1-2H3,(H2,23,24,28)
• InChIKey: SVIIQYXZTQTCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)urea
• IUPAC传统名: 3-(2-cyclohexyl-5-methylpyrazol-3-yl)-1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)urea
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.264566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2786486
• LogD (pH = 7.4): 2.2801397
• Log P: 2.2801592
• 摩尔折射率: 120.0967 cm^3
• 极化性: 40.523228 Å^3
• 极化表面积: 89.14 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.62
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5