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

• ChemBase编号: 669542
• 分子式: C13H21N3S
• 平均质量: 251.39094
• 单一同位素质量: 251.14561869
• SMILES: c1(c(NCCNC2CCSCC2)ccnc1)C
• Canonical SMILES: Cc1cnccc1NCCNC1CCSCC1
• InChI: InChI=1S/C13H21N3S/c1-11-10-14-5-2-13(11)16-7-6-15-12-3-8-17-9-4-12/h2,5,10,12,15H,3-4,6-9H2,1H3,(H,14,16)
• InChIKey: OCONDXXUYATBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(3-methylpyridin-4-yl)-N1-(thian-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(3-methylpyridin-4-yl)-N1-(thian-4-yl)ethane-1,2-diamine
• 别名: N-(3-methylpyridin-4-yl)-N'-(tetrahydro-2H-thiopyran-4-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): -2.9529028
• LogD (pH = 7.4): -1.9733156
• Log P: 1.2300297
• 摩尔折射率: 76.3136 cm^3
• 极化性: 29.087135 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: 1.91
• LOG S: -1.66
• 极化表面积: 36.95 Å^2
• 可自由旋转的化学键: 5