N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 575238
• 分子式: C13H21N3S
• 平均质量: 251.39094
• 单一同位素质量: 251.14561869
• SMILES: n1c(nccc1CN(C1CCSCC1)C)CC
• Canonical SMILES: CCc1nccc(n1)CN(C1CCSCC1)C
• InChI: InChI=1S/C13H21N3S/c1-3-13-14-7-4-11(15-13)10-16(2)12-5-8-17-9-6-12/h4,7,12H,3,5-6,8-10H2,1-2H3
• InChIKey: SZGLBEQOKUHMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22304569
• LogD (pH = 7.4): 1.5251554
• Log P: 2.105038
• 摩尔折射率: 74.4472 cm^3
• 极化性: 28.895563 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.16
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4