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

• ChemBase编号: 486679
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c1(ncc(cn1)CN(Cc1nccnc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H16N6/c1-22(12-14-10-17-6-7-18-14)11-13-8-20-16(21-9-13)15-4-2-3-5-19-15/h2-10H,11-12H2,1H3
• InChIKey: XJEAWMPECKAXMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46043518
• LogD (pH = 7.4): 0.8913042
• Log P: 0.90080637
• 摩尔折射率: 93.9238 cm^3
• 极化性: 32.77891 Å^3
• 极化表面积: 67.69 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.64
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 5