methyl[(1-methyl-1H-imidazol-2-yl)methyl][(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 749973
• 分子式: C13H18N4
• 平均质量: 230.30882
• 单一同位素质量: 230.1531466
• SMILES: c1(n(ccn1)C)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1ncccc1C
• InChI: InChI=1S/C13H18N4/c1-11-5-4-6-14-12(11)9-16(2)10-13-15-7-8-17(13)3/h4-8H,9-10H2,1-3H3
• InChIKey: IDANIIWBNMTUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl][(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl][(3-methylpyridin-2-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48047152
• LogD (pH = 7.4): 1.1703466
• Log P: 1.1947091
• 摩尔折射率: 68.7539 cm^3
• 极化性: 26.414293 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: 0.64
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4