methyl[(2-methyl-1H-imidazol-4-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 516943
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1c(c[nH]c1C)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: Cc1[nH]cc(n1)CN(C(Cc1nccnc1)C)C
• InChI: InChI=1S/C13H19N5/c1-10(6-12-7-14-4-5-15-12)18(3)9-13-8-16-11(2)17-13/h4-5,7-8,10H,6,9H2,1-3H3,(H,16,17)
• InChIKey: KVGVCBCYLZXBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1H-imidazol-4-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(2-methyl-1H-imidazol-4-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 13.44262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0633683
• LogD (pH = 7.4): -0.49256662
• Log P: 0.024897095
• 摩尔折射率: 70.3688 cm^3
• 极化性: 27.360765 Å^3
• 极化表面积: 57.7 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: 1
• Log P: -0.66
• LOG S: -0.73
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5