N-(1,3-thiazol-2-ylmethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine

• ChemBase编号: 725511
• 分子式: C12H14N2S2
• 平均质量: 250.38296
• 单一同位素质量: 250.05984046
• SMILES: N(C1CC1)(Cc1cscc1)Cc1nccs1
• Canonical SMILES: s1ccc(c1)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C12H14N2S2/c1-2-11(1)14(7-10-3-5-15-9-10)8-12-13-4-6-16-12/h3-6,9,11H,1-2,7-8H2
• InChIKey: ZFYRWBYQZYRWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-thiazol-2-ylmethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-(1,3-thiazol-2-ylmethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
• 别名: N-(1,3-thiazol-2-ylmethyl)-N-(3-thienylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4698975
• LogD (pH = 7.4): 2.5508432
• Log P: 2.6170814
• 摩尔折射率: 68.0657 cm^3
• 极化性: 26.353071 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 3.22
• LOG S: -2.77
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5