N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

• ChemBase编号: 776642
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C13H19N5/c1-10-12(16-9-15-10)7-18(11-3-4-11)8-13-14-5-6-17(13)2/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: PIHDDPGRMBSSMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2167859
• LogD (pH = 7.4): 0.14028287
• Log P: 0.215954
• 摩尔折射率: 71.0268 cm^3
• 极化性: 27.077065 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: -0.01
• LOG S: -1.28
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5