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

• ChemBase编号: 377750
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: n1c(csc1C)CN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H24N4S/c1-13-20-16(12-22-13)11-21(2)10-14-8-18-17(19-9-14)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3
• InChIKey: ASFCDOIAQUJIRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5390809
• LogD (pH = 7.4): 3.1237047
• Log P: 3.1397486
• 摩尔折射率: 90.8311 cm^3
• 极化性: 34.9532 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: 2.52
• LOG S: -2.65
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5