methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 435086
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(nccs1)C(N(Cc1cnc(nc1)C(C)C)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C14H20N4S/c1-10(2)13-16-7-12(8-17-13)9-18(4)11(3)14-15-5-6-19-14/h5-8,10-11H,9H2,1-4H3
• InChIKey: ZZOOTZWXOXDFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: [(2-isopropylpyrimidin-5-yl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-[(2-isopropylpyrimidin-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.897944
• LogD (pH = 7.4): 2.6468954
• Log P: 2.6732333
• 摩尔折射率: 78.7327 cm^3
• 极化性: 30.24225 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: 2.13
• LOG S: -2.03
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5