ethyl(pyridin-4-ylmethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 643293
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(ncc(s1)CN(Cc1ccncc1)CC)N1CCCC1
• Canonical SMILES: CCN(Cc1cnc(s1)N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C16H22N4S/c1-2-19(12-14-5-7-17-8-6-14)13-15-11-18-16(21-15)20-9-3-4-10-20/h5-8,11H,2-4,9-10,12-13H2,1H3
• InChIKey: OBYJGWQXMBCKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(pyridin-4-ylmethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(pyridin-4-ylmethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-(pyridin-4-ylmethyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59796757
• LogD (pH = 7.4): 2.3005333
• Log P: 2.7675748
• 摩尔折射率: 88.2404 cm^3
• 极化性: 33.453247 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -0.3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6