[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 446982
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(cn(nc1)C)CN(Cc1cc(Oc2ncccn2)ccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1cccc(c1)Oc1ncccn1)C
• InChI: InChI=1S/C20H25N5O/c1-16(2)12-25(15-18-11-23-24(3)13-18)14-17-6-4-7-19(10-17)26-20-21-8-5-9-22-20/h4-11,13,16H,12,14-15H2,1-3H3
• InChIKey: ZUBNGQCAAXWFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: (2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]{[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(pyrimidin-2-yloxy)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6885243
• LogD (pH = 7.4): 2.4391644
• Log P: 3.5668418
• 摩尔折射率: 114.712 cm^3
• 极化性: 39.607986 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.28
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8