(3S)-N,N-dimethyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine

• ChemBase编号: 365970
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(c2sccc2)ncc(CN2C[C@@H](N(C)C)CCCC2)cn1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C17H24N4S/c1-20(2)15-6-3-4-8-21(13-15)12-14-10-18-17(19-11-14)16-7-5-9-22-16/h5,7,9-11,15H,3-4,6,8,12-13H2,1-2H3/t15-/m0/s1
• InChIKey: RITOJCRXRQQVQI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9852268
• LogD (pH = 7.4): 0.51420355
• Log P: 2.8265646
• 摩尔折射率: 103.3973 cm^3
• 极化性: 36.391068 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.45
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4