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

• ChemBase编号: 756777
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(nccc1)c1cc(c(CN(C(c2ncncc2)C)C)cc1)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C18H21N5/c1-14-11-17(23-10-4-8-21-23)6-5-16(14)12-22(3)15(2)18-7-9-19-13-20-18/h4-11,13,15H,12H2,1-3H3
• InChIKey: NAECKRZZIHUVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1893581
• LogD (pH = 7.4): 2.7214942
• Log P: 2.9650815
• 摩尔折射率: 93.2522 cm^3
• 极化性: 35.886467 Å^3
• 极化表面积: 46.84 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: 2.0
• LOG S: -2.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5