dimethyl({3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase编号: 664523
• 分子式: C12H19N5
• 平均质量: 233.31276
• 单一同位素质量: 233.16404563
• SMILES: c1(c2n(ccn2)CCCN(C)C)c(nc[nH]1)C
• Canonical SMILES: CN(CCCn1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C12H19N5/c1-10-11(15-9-14-10)12-13-5-8-17(12)7-4-6-16(2)3/h5,8-9H,4,6-7H2,1-3H3,(H,14,15)
• InChIKey: MROLCIFXCAFWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 12.193313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8733919
• LogD (pH = 7.4): -2.1404269
• Log P: 0.11472764
• 摩尔折射率: 79.3194 cm^3
• 极化性: 26.639856 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.66
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5