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

• ChemBase编号: 464839
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(nccc1)Cc1ccc(CN(C(c2ncncc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C18H21N5/c1-15(18-8-10-19-14-20-18)22(2)12-16-4-6-17(7-5-16)13-23-11-3-9-21-23/h3-11,14-15H,12-13H2,1-2H3
• InChIKey: IJJGWFSLJJHUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[4-(pyrazol-1-ylmethyl)phenyl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-[4-(1H-pyrazol-1-ylmethyl)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): 0.86133134
• LogD (pH = 7.4): 2.3232832
• Log P: 2.5181746
• 摩尔折射率: 103.3653 cm^3
• 极化性: 35.191235 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.46
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6