[(2-cyclohexylpyrimidin-5-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 602194
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n12c(cnc1cccc2)CN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H25N5/c1-24(15-18-13-21-19-9-5-6-10-25(18)19)14-16-11-22-20(23-12-16)17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3
• InChIKey: GENKPKLNRUGSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3914502
• LogD (pH = 7.4): 2.8719769
• Log P: 3.0323758
• 摩尔折射率: 101.4601 cm^3
• 极化性: 38.38656 Å^3
• 极化表面积: 46.32 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: 0
• Log P: 2.77
• LOG S: -3.0
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5