{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 427860
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1(c(cc(c1C)CN(Cc1ncc[nH]1)C)C)c1nccc(c1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cc(n(c1C)c1nccc(c1)C)C
• InChI: InChI=1S/C18H23N5/c1-13-5-6-21-18(9-13)23-14(2)10-16(15(23)3)11-22(4)12-17-19-7-8-20-17/h5-10H,11-12H2,1-4H3,(H,19,20)
• InChIKey: BPRLSIFOYVMQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[2,5-dimethyl-1-(4-methylpyridin-2-yl)pyrrol-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

Provided by Chembridge

• Log P: 2.45
• LOG S: -2.54
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 104.7447 cm^3
• 极化性: 35.492855 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4739556
• LogD (pH = 7.4): 2.723978
• Log P: 2.8446598