methyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 716265
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(ncc(cn1)CN(Cc1nccnc1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C18H19N5/c1-14-5-3-4-6-17(14)18-21-9-15(10-22-18)12-23(2)13-16-11-19-7-8-20-16/h3-11H,12-13H2,1-2H3
• InChIKey: JMZUNXGLDYCLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[2-(2-methylphenyl)pyrimidin-5-yl]-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.777705
• LogD (pH = 7.4): 2.2367394
• Log P: 2.2472672
• 摩尔折射率: 101.4939 cm^3
• 极化性: 35.45065 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.05
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5