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

• ChemBase编号: 387759
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1(c(nc[nH]1)C)CN(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C1CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H19N3S/c1-10-3-6-13(18-10)7-17(12-4-5-12)8-14-11(2)15-9-16-14/h3,6,9,12H,4-5,7-8H2,1-2H3,(H,15,16)
• InChIKey: VYYSSMDDAGNJTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055162
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.226412
• LogD (pH = 7.4): 1.9998621
• Log P: 2.5963237
• 摩尔折射率: 75.7945 cm^3
• 极化性: 28.913126 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.25
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5