[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 516491
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: n1c(c(sc1)CCN(Cc1cnc(nc1)C1CCCCC1)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)C1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C18H26N4S/c1-14-17(23-13-21-14)8-9-22(2)12-15-10-19-18(20-11-15)16-6-4-3-5-7-16/h10-11,13,16H,3-9,12H2,1-2H3
• InChIKey: PNGGDQZSPHEATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(2-cyclohexyl-5-pyrimidinyl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

Provided by Chembridge

• Log P: 2.56
• LOG S: -2.79
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 96.1536 cm^3
• 极化性: 36.714108 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79867333
• LogD (pH = 7.4): 2.5858748
• Log P: 3.3913958