(oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 419814
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(ncccn1)Oc1cc(CN(Cc2ncccc2)CC2OCCC2)ccc1
• Canonical SMILES: c1ccc(nc1)CN(Cc1cccc(c1)Oc1ncccn1)CC1CCCO1
• InChI: InChI=1S/C22H24N4O2/c1-2-10-23-19(7-1)16-26(17-21-9-4-13-27-21)15-18-6-3-8-20(14-18)28-22-24-11-5-12-25-22/h1-3,5-8,10-12,14,21H,4,9,13,15-17H2
• InChIKey: PMGWZRJIJJXECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: (pyridin-2-ylmethyl)[3-(pyrimidin-2-yloxy)benzyl](tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.831452
• LogD (pH = 7.4): 3.0737665
• Log P: 3.177067
• 摩尔折射率: 107.64 cm^3
• 极化性: 41.94513 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.79
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8