methyl[(4-methyl-1H-imidazol-5-yl)methyl][1-(3-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 479558
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(c(nc[nH]1)C)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H22N4/c1-11-6-5-7-16-14(11)8-12(2)19(4)9-15-13(3)17-10-18-15/h5-7,10,12H,8-9H2,1-4H3,(H,17,18)
• InChIKey: GJHNSJONTPZTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl][1-(3-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl][1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 摩尔折射率: 78.1174 cm^3
• 极化性: 30.03144 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.055692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2202928
• LogD (pH = 7.4): 0.61103135
• Log P: 1.6028256

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: 0.04