N-{[4-(1H-imidazol-1-yl)phenyl]methyl}-N-methylthian-4-amine

• ChemBase编号: 640987
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: n1(cncc1)c1ccc(CN(C2CCSCC2)C)cc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H21N3S/c1-18(15-6-10-20-11-7-15)12-14-2-4-16(5-3-14)19-9-8-17-13-19/h2-5,8-9,13,15H,6-7,10-12H2,1H3
• InChIKey: RAUDAZZYTNBURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-imidazol-1-yl)phenyl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[4-(imidazol-1-yl)phenyl]methyl}-N-methylthian-4-amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3513994
• LogD (pH = 7.4): 0.24383977
• Log P: 2.5304673
• 摩尔折射率: 97.0022 cm^3
• 极化性: 34.200157 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.71
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4