methyl({[4-(propan-2-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 561513
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: n1c(CN(Cc2ccc(cc2)C(C)C)C)cncc1
• Canonical SMILES: CC(c1ccc(cc1)CN(Cc1nccnc1)C)C
• InChI: InChI=1S/C16H21N3/c1-13(2)15-6-4-14(5-7-15)11-19(3)12-16-10-17-8-9-18-16/h4-10,13H,11-12H2,1-3H3
• InChIKey: IWZWWPOBVHJSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(propan-2-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(4-isopropylphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: (4-isopropylbenzyl)methyl(pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2059944
• LogD (pH = 7.4): 2.4317389
• Log P: 2.530252
• 摩尔折射率: 78.5681 cm^3
• 极化性: 30.657574 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.35
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5