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

• ChemBase编号: 388931
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: n1c(csc1CN(Cc1ncccc1C)C)C(C)C
• Canonical SMILES: CN(Cc1ncccc1C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C15H21N3S/c1-11(2)14-10-19-15(17-14)9-18(4)8-13-12(3)6-5-7-16-13/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: OCOCCLHXGXNMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-2-yl)methyl]{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6279638
• LogD (pH = 7.4): 3.1116521
• Log P: 3.123188
• 摩尔折射率: 79.9037 cm^3
• 极化性: 31.0508 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.01
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5