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

• ChemBase编号: 399441
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: n1c(scc1CN(Cc1n(cnc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1cncn1C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C13H20N4S/c1-10(2)13-15-11(8-18-13)6-16(3)7-12-5-14-9-17(12)4/h5,8-10H,6-7H2,1-4H3
• InChIKey: GIWPKTPNPYSZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-5-yl)methyl]{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)[(3-methylimidazol-4-yl)methyl]amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0130213
• LogD (pH = 7.4): 1.7254387
• Log P: 1.7711744
• 摩尔折射率: 75.2706 cm^3
• 极化性: 28.760702 Å^3
• 极化表面积: 33.95 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: 1.18
• LOG S: -1.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5