N1-(1,4-dithiepan-6-yl)-N2-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 315960
• 分子式: C13H21N3S2
• 平均质量: 283.45594
• 单一同位素质量: 283.11768969
• SMILES: c1(ncccc1C)NCCNC1CSCCSC1
• Canonical SMILES: Cc1cccnc1NCCNC1CSCCSC1
• InChI: InChI=1S/C13H21N3S2/c1-11-3-2-4-15-13(11)16-6-5-14-12-9-17-7-8-18-10-12/h2-4,12,14H,5-10H2,1H3,(H,15,16)
• InChIKey: INAJEYGYQVTUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(1,4-dithiepan-6-yl)-N2-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N1-(1,4-dithiepan-6-yl)-N2-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-1,4-dithiepan-6-yl-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3507129
• LogD (pH = 7.4): 0.34821615
• Log P: 1.9254366
• 摩尔折射率: 84.5334 cm^3
• 极化性: 32.15044 Å^3
• 极化表面积: 36.95 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: 2
• Log P: 2.83
• LOG S: -2.68
• 极化表面积: 36.95 Å^2
• 可自由旋转的化学键: 5