[(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 657724
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1c(sc2c1CCCC2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H22N4S/c1-3-15-17-9-8-12(18-15)10-20(2)11-16-19-13-6-4-5-7-14(13)21-16/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: WYRYWLSRNQAJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9310966
• LogD (pH = 7.4): 3.2383564
• Log P: 3.2440927
• 摩尔折射率: 86.1386 cm^3
• 极化性: 33.033684 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.06
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5