N-[(1-propyl-1H-imidazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 494501
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(n(ccn1)CCC)CN(C1CC1)Cc1nccs1
• Canonical SMILES: CCCn1ccnc1CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C14H20N4S/c1-2-7-17-8-5-15-13(17)10-18(12-3-4-12)11-14-16-6-9-19-14/h5-6,8-9,12H,2-4,7,10-11H2,1H3
• InChIKey: JITSOKHLFJXHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-propyl-1H-imidazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(1-propylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• 别名: N-[(1-propyl-1H-imidazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3114738
• LogD (pH = 7.4): 1.8754908
• Log P: 1.8943423
• 摩尔折射率: 77.411 cm^3
• 极化性: 29.958866 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.63
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7