N-[(6-methylpyridin-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 854353
• 分子式: C14H17N3S
• 平均质量: 259.36988
• 单一同位素质量: 259.11431856
• SMILES: N(C1CC1)(Cc1nccs1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C14H17N3S/c1-11-3-2-4-12(16-11)9-17(13-5-6-13)10-14-15-7-8-18-14/h2-4,7-8,13H,5-6,9-10H2,1H3
• InChIKey: LMLGPLNBZDENRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• 别名: N-[(6-methylpyridin-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): 1.4676399
• LogD (pH = 7.4): 1.8247377
• Log P: 1.831809
• 摩尔折射率: 72.8723 cm^3
• 极化性: 28.563137 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.51
• LOG S: -0.93
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5