methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 326492
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: n1c(nccc1CN(CCc1c(ncs1)C)C)C(C)C
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C15H22N4S/c1-11(2)15-16-7-5-13(18-15)9-19(4)8-6-14-12(3)17-10-20-14/h5,7,10-11H,6,8-9H2,1-4H3
• InChIKey: RPFQNDZWDAXXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9106659
• LogD (pH = 7.4): 2.4833565
• Log P: 2.7602232
• 摩尔折射率: 83.6306 cm^3
• 极化性: 31.91923 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.48
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6