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

• ChemBase编号: 335379
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCC(N(C)C)C
• Canonical SMILES: CN(C(CCn1ccnc1c1nccn1C)C)C
• InChI: InChI=1S/C13H21N5/c1-11(16(2)3)5-8-18-10-7-15-13(18)12-14-6-9-17(12)4/h6-7,9-11H,5,8H2,1-4H3
• InChIKey: WOCYNVUXJQUSOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4986005
• LogD (pH = 7.4): -1.4192383
• Log P: 1.0811523
• 摩尔折射率: 94.1313 cm^3
• 极化性: 27.805704 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 1.41
• LOG S: -1.2
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5