N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1,4-dithiepan-6-amine

• ChemBase编号: 692842
• 分子式: C13H23N3S2
• 平均质量: 285.47182
• 单一同位素质量: 285.13333975
• SMILES: c1(n(ccn1)C)C(NC1CSCCSC1)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)NC1CSCCSC1)C
• InChI: InChI=1S/C13H23N3S2/c1-10(2)12(13-14-4-5-16(13)3)15-11-8-17-6-7-18-9-11/h4-5,10-12,15H,6-9H2,1-3H3
• InChIKey: PYQOBTOEEFPWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.17425482
• LogD (pH = 7.4): 1.4818732
• Log P: 2.119836
• 摩尔折射率: 82.3334 cm^3
• 极化性: 32.397842 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 1.98
• LOG S: -1.97
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4