[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[4-(pyrimidin-5-yl)phenyl]methyl}amine

• ChemBase编号: 648485
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccc(c2cncnc2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C22H29N5O/c1-5-27-18(3)22(17(2)25-27)15-26(10-11-28-4)14-19-6-8-20(9-7-19)21-12-23-16-24-13-21/h6-9,12-13,16H,5,10-11,14-15H2,1-4H3
• InChIKey: KLPSHCFDNWQPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[4-(pyrimidin-5-yl)phenyl]methyl}amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl){[4-(pyrimidin-5-yl)phenyl]methyl}amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(4-pyrimidin-5-ylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22278257
• LogD (pH = 7.4): 1.9361941
• Log P: 2.4314547
• 摩尔折射率: 125.4505 cm^3
• 极化性: 44.46554 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.94
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9