4-({2-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methyl)morpholine

• ChemBase编号: 676242
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(c(c(n1)C)C)c1c(CN2CCOCC2)cccc1)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)c1ccccc1CN1CCOCC1)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-16-17(2)22-21(25-9-5-6-10-25)23-20(16)19-8-4-3-7-18(19)15-24-11-13-26-14-12-24/h3-4,7-8H,5-6,9-15H2,1-2H3
• InChIKey: SKZOFGIDYBCLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({2-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methyl)morpholine
• 别名: 4-[2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1249936
• LogD (pH = 7.4): 3.4972289
• Log P: 3.6431262
• 摩尔折射率: 106.652 cm^3
• 极化性: 41.514122 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.42
• LOG S: -3.68
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4