N-(1H-imidazol-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine

• ChemBase编号: 827726
• 分子式: C13H17N3S
• 平均质量: 247.35918
• 单一同位素质量: 247.11431856
• SMILES: c1(CN(C2CC2)Cc2ncc[nH]2)c(ccs1)C
• Canonical SMILES: Cc1ccsc1CN(C1CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C13H17N3S/c1-10-4-7-17-12(10)8-16(11-2-3-11)9-13-14-5-6-15-13/h4-7,11H,2-3,8-9H2,1H3,(H,14,15)
• InChIKey: JQTQEBXQCYCKSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0772051
• LogD (pH = 7.4): 2.328119
• Log P: 2.4856794
• 摩尔折射率: 70.6374 cm^3
• 极化性: 27.144983 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: 2.02
• LOG S: -1.72
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5