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

• ChemBase编号: 637583
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1ncc[nH]1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C12H17N5/c1-16-7-6-15-12(16)9-17(10-2-3-10)8-11-13-4-5-14-11/h4-7,10H,2-3,8-9H2,1H3,(H,13,14)
• InChIKey: IFYXUXOYCSVJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9608782
• LogD (pH = 7.4): 0.19294758
• Log P: 0.23774916
• 摩尔折射率: 65.8848 cm^3
• 极化性: 25.312881 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: -0.23
• LOG S: -0.99
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5